seletalisib   Click here for help

GtoPdb Ligand ID: 9800

Synonyms: UCB 5857 | UCB-5857 | UCB5857
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Seletalisib is an orally bioavailable, potent and selective, ATP-competitive, small molecule inhibitor of PI3Kδ that is being developed by UCB Pharma for the treatment of immune and inflammatory diseases [1].
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.53
Molecular weight 482.09
XLogP 5.6
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES [O-][n+]1cccc(c1)c1nc2c(cc1C(C(F)(F)F)Nc1ncnc3c1nccc3)cccc2Cl
Isomeric SMILES [O-][n+]1cccc(c1)c1nc2c(cc1[C@H](C(F)(F)F)Nc1ncnc3c1nccc3)cccc2Cl
InChI InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1
InChI Key LNLJHGXOFYUARS-OAQYLSRUSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
No information available.
Summary of Clinical Use Click here for help
First-in-human results were reported by Helmer et al. (2017) [2]. This article reports data from clinical trials NCT02303509 (safety and tolerability in healthy and psoriatic subjects) and NCT02207595 (safety and tolerability in healthy subjects only). A proof of concept Phase 2 trial in patients with primary Sjögren's syndrome has been terminated due to difficulty in enrolling suitable patient numbers (NCT02610543).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT02207595 Study to Assess the Safety, Tolerability, Pharmacokinetic and Pharmacodynamic Profiles of UCB5857 in Healthy Subjects Phase 1 Interventional UCB Pharma
NCT02303509 Study to Assess Safety, Tolerability, Pharmacokinetic & Pharmacodynamic Effect of UCB5857 in Healthy & Psoriatic Subject Phase 1 Interventional UCB Pharma
NCT02610543 UCB Proof of Concept Study in Patients With Primary Sjögren's Syndrome Phase 2 Interventional UCB Pharma