Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3986396

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(C(Nc2c(NC3=CC=CN(C)C3O)c(=O)c2=O)C2CCCS2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3986396
Phase Preclinical
Structure Type MOL
InChI Key WOBYQWNRYZGWRU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.31
ALogP
8
HBA
3
HBD
94.8
PSA (Ų)
0.64
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 C20H23N3O4S
MW 401.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.36 7.36 44.0 1
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 6.42 6.42 384.0 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 = 44.0 nM 7.36 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 384.0 nM 6.42 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -

Data from ChEMBL 36 via Core Engine