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Compound Detail

CHEMBL3951994

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Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCCS2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951994
Phase Preclinical
Structure Type MOL
InChI Key KCVWGCOBGFLUEB-UHFFFAOYSA-N
5
Targets
30
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.38
ALogP
8
HBA
3
HBD
111.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O5S
MW 455.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

IC50 30 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 6
CHEMBL4423
 IC50 8.22 8.16 6.0 2
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.82 6.9542 15.0 12
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 7.36 5.9808 44.0 12
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.28 6.94 52.0 2
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 6.67 6.22 216.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 6 IC50 = 6.0 nM 8.22 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 6 IC50 = 8.0 nM 8.1 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 15.0 nM 7.82 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 15.0 nM 7.82 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 35.0 nM 7.46 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 44.0 nM 7.36 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-C chemokine receptor type 4 IC50 = 52.0 nM 7.28 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 56.0 nM 7.25 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 77.0 nM 7.11 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 77.0 nM 7.11 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 134.0 nM 6.87 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 135.0 nM 6.87 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 3 IC50 = 216.0 nM 6.67 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 4 IC50 = 250.0 nM 6.6 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 273.0 nM 6.56 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 273.0 nM 6.56 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 273.0 nM 6.56 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 273.0 nM 6.56 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 273.0 nM 6.56 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 273.0 nM 6.56 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -

Data from ChEMBL 36 via Core Engine