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Compound Detail

CHEMBL3716872

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O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716872
Phase Preclinical
Structure Type MOL
InChI Key NQEABBDCQTYESL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.8
MW (Da)
7.81
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13Cl3O3S
MW 463.77
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Uncharacterized protein
CHEMBL3831325
 IC50 8.14 8.14 7.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Uncharacterized protein IC50 = 7.3 nM 8.14 Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-e... -

Data from ChEMBL 36 via Core Engine