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Compound Detail

CHEMBL3658323

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O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658323
Phase Preclinical
Structure Type MOL
InChI Key NQTYCEORLYEFDI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
4.22
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17FN2O4S
MW 424.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 6.71 6.71 194.0 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 = 194.0 nM 6.71 In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated... -

Data from ChEMBL 36 via Core Engine