ChEMBL ligand: CHEMBL4456085 (Bay-1217389, BAY-1217389)
CYP3A4/Cytochrome P450 3A4 in Human [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] There should be some charts here, you may need to enable JavaScript!
TTK protein kinase/Dual specificity protein kinase TTK in Human [ChEMBL: CHEMBL3983] [GtoPdb: 2264] [UniProtKB: P33981] There should be some charts here, you may need to enable JavaScript!

DB	Assay description	Assay Type	Standard value	Standard parameter	Original value	Original units	Original parameter	Reference
CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684]
ChEMBL	Inhibition Assay: The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the reference substrate midazolam. The test compound was solved in acetonitrile. Human liver microsomal preparation (pool of HLM) was applied for the assay. A stock solution of the test compound was added to phosphate buffer containing EDTA, NADP, glucose 6-phosphate, and glucose 6-phosphate dehydrogenase. This mixture was sequentially diluted on a Genesis Workstation (Tecan, Crailsheim, FRG). After pre-warming, reaction was initiated by addition of a mixture of probe substrate (midazolam). Finally, the incubation mixtures contained human liver microsomes at protein concentration of 60 ug/mL, NADPH-regenerating system (1 mM NADP, 5.0 mM glucose 6-phosphate, glucose 6-phosphate dehydrogenase (1.5 U/mL), 1.0 mM EDTA, the test compound at 6 different concentrations, 2.5 uM midazolam as probe substrate, and phosphate buffer (50 mM, pH 7.4) in a total volume of 200 uL. Incubations were performed on a Genesis Workstation (Tecan, Crailsheim, FRG) in 96-well plates (Microtiter plate, 96-well plate) at 37° C. Stock solution of probe substrate was prepared in water (midazolam 10 mM). Ketoconazole was used as positive control of a direct-acting inhibitor. The reference samples (substrate, but no inhibitor) were incubated in parallel in sextuple and contained the same amount of solvent as the test incubations. Reactions were stopped by addition of 100 uL acetonitrile containing the internal standard. Precipitated proteins were removed by centrifugation of the well plate, supernatants were analyzed by LC-MS/MS.	B	5	pIC50	>10000	nM	IC50	US-9512130-B2. Substituted imidazopyridazines (2016)
TTK protein kinase/Dual specificity protein kinase TTK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3983] [GtoPdb: 2264] [UniProtKB: P33981]
ChEMBL	Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay	B	6.92	pIC50	121.1	nM	IC50	Eur J Med Chem (2023) 253: 115334-115334 [PMID:37037136]
ChEMBL	Inhibition of Mps1 in human A2780 cells assessed as abolish in KNL-1 phosphorylation at Thr-875 level and pretreated with 100 nmol/L paclitaxel within 30 mins	B	7.92	pIC50	12	nM	IC50	Mol Cancer Ther (2016) 15: 583-592 [PMID:26832791]
ChEMBL	Affinity Phenotypic Cellular interaction (Mps1 kinase phosphorylation assay (abolished KNL1 Thr-875 phosphorylation in A2780 cells pretreated with 100 nmol/L paclitaxel)) EUB0000634a TTK	B	7.92	pIC50	12	nM	IC50	Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3
GtoPdb	-	-	8	pIC50	<10	nM	IC50	Mol Cancer Ther (2016) 15: 583-92 [PMID:26832791]
ChEMBL	Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay	B	8.31	pIC50	4.84	nM	IC50	Eur J Med Chem (2023) 253: 115334-115334 [PMID:37037136]
ChEMBL	Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay	B	9	pIC50	<1	nM	IC50	J Med Chem (2022) 65: 3173-3192 [PMID:35167750]
ChEMBL	Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay	B	9	pIC50	<1	nM	IC50	J Med Chem (2022) 65: 3173-3192 [PMID:35167750]
ChEMBL	Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay	B	9	pIC50	1	nM	IC50	J Med Chem (2020) 63: 8025-8042 [PMID:32338514]
ChEMBL	Competitive binding affinity to MPS1 (unknown origin) in presence of ATP	B	9.15	pIC50	0.7	nM	IC50	J Med Chem (2023) 66: 16484-16514 [PMID:38095579]
ChEMBL	Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay	B	9.15	pIC50	0.7	nM	IC50	J Med Chem (2020) 63: 8025-8042 [PMID:32338514]
ChEMBL	Inhibition of MPS1 (unknown origin) using biotin-AhxPWDPDDADITEILG-NH2 as substrate preincubated for 15 mins followed by substrate addition by TR-FRET assay	B	9.2	pIC50	0.63	nM	IC50	Eur J Med Chem (2019) 175: 247-268 [PMID:31121430]
ChEMBL	Affinity Biochemical interaction (TR-FRET-based in vitro kinase assays) EUB0000634a TTK	B	9.2	pIC50	0.63	nM	IC50	Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3
ChEMBL	Inhibition of N-terminally GST-tagged human full length recombinant human Mps1 using PWDPDDADITEILG as substrate preincubated for 15 min and in the presence of 10 uM ATP by TRFRET-based in vitro kinase assay	B	9.2	pIC50	0.63	nM	IC50	Mol Cancer Ther (2016) 15: 583-592 [PMID:26832791]
ChEMBL	Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis	B	9.6	pIC50	0.25	nM	IC50	J Med Chem (2020) 63: 8025-8042 [PMID:32338514]

ChEMBL data shown on this page come from version 36:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]