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Compound Detail

CHEMBL3904195

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COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C3CCCS3)c(=O)c2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904195
Phase Preclinical
Structure Type MOL
InChI Key JBBKREGWJICILL-NNBQYGFHSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
2.93
ALogP
10
HBA
3
HBD
138.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O7S
MW 513.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.90

Activity Summary

IC50 7 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 8.09 8.09 8.1 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 7.96 7.96 11.0 1
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.7 7.7 20.0 2
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 7.38 7.38 42.0 2
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 8.1 nM 8.09 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 6 IC50 = 11.0 nM 7.96 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 20.0 nM 7.7 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 20.0 nM 7.7 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 42.0 nM 7.38 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 42.0 nM 7.38 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 3 IC50 = 510.0 nM 6.29 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -

Data from ChEMBL 36 via Core Engine