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Compound Detail

CHEMBL3658316

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Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658316
Phase Preclinical
Structure Type MOL
InChI Key VVQGEHKIBCHTRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
6.62
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.25
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 C23H16ClFN2O2S2
MW 470.98
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.29

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 780.0 nM 6.11 In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated... -

Data from ChEMBL 36 via Core Engine