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Compound Detail

CHEMBL3658245

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O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3c2OCCCO3)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658245
Phase Preclinical
Structure Type MOL
InChI Key CLRAWOQASKPOAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FN2O3S
MW 410.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 6.46 6.46 350.0 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 = 350.0 nM 6.46 In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated... -

Data from ChEMBL 36 via Core Engine