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Compound Detail

CHEMBL3105800

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CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105800
Phase Preclinical
Structure Type MOL
InChI Key PKGOATHAVKKAKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
5.09
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N2O3S2
MW 455.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.15

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 6309.57 nM 5.2 Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown orig... 24388993

Literature References

PubMed DOI Target Context # Activities
24388993 10.1016/j.bmc.2013.12.021 Nuclear receptor ROR-gamma 2

Data from ChEMBL 36 via Core Engine