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Compound Detail

CHEMBL3979652

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Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)CCCO2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979652
Phase Preclinical
Structure Type MOL
InChI Key VWSXKWXISJLOQM-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.06
ALogP
8
HBA
3
HBD
121.1
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 C24H27N3O6
MW 453.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.44

Activity Summary

IC50 12 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 8.9 8.9 1.3 1
C-X-C chemokine receptor type 6
CHEMBL5994
 IC50 8.7 8.7 2.0 1
Atypical chemokine receptor 3
CHEMBL2010631
 IC50 8.1 8.1 7.9 1
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.28 7.14 53.0 4
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 6.61 6.245 244.0 4
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 3 IC50 = 1.259 nM 8.9 Antagonist activity at CXCR3 (unknown origin) 26535614
C-X-C chemokine receptor type 6 IC50 = 1.995 nM 8.7 Antagonist activity at CXCR6 (unknown origin) 26535614
Atypical chemokine receptor 3 IC50 = 7.943 nM 8.1 Antagonist activity at CXCR7 (unknown origin) 26535614
C-X-C chemokine receptor type 2 IC50 = 53.0 nM 7.28 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 63.1 nM 7.2 Antagonist activity at CXCR2 (unknown origin) 26535614
C-X-C chemokine receptor type 2 IC50 = 89.0 nM 7.05 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 94.0 nM 7.03 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 244.0 nM 6.61 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 251.19 nM 6.6 Antagonist activity at CXCR1 (unknown origin) 26535614
C-X-C chemokine receptor type 4 IC50 = 398.11 nM 6.4 Antagonist activity at CXCR4 (unknown origin) 26535614
C-X-C chemokine receptor type 1 IC50 = 819.0 nM 6.09 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 2075.0 nM 5.68 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -

Literature References

PubMed DOI Target Context # Activities
26535614 10.1021/acs.jmedchem.5b01337 C-X-C chemokine receptor type 3 1
26535614 10.1021/acs.jmedchem.5b01337 C-X-C chemokine receptor type 1 1
26535614 10.1021/acs.jmedchem.5b01337 C-X-C chemokine receptor type 2 1
26535614 10.1021/acs.jmedchem.5b01337 C-X-C chemokine receptor type 4 1
26535614 10.1021/acs.jmedchem.5b01337 C-X-C chemokine receptor type 6 1
26535614 10.1021/acs.jmedchem.5b01337 Atypical chemokine receptor 3 1

Data from ChEMBL 36 via Core Engine