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Compound Detail

CHEMBL3718546

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O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(Cl)cncc3Cl)cc2c1

Basic Information

ChEMBL ID CHEMBL3718546
Phase Preclinical
Structure Type MOL
InChI Key RMHVTDQQEHXVIA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
6.55
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.39
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 C21H13Cl2NO3S
MW 430.31
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Uncharacterized protein
CHEMBL3831325
IC50 8.12 8.12 7.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Uncharacterized protein IC50 = 7.5 nM 8.12 Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-e... -

Data from ChEMBL 36 via Core Engine