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Compound Detail

CHEMBL5979255

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CNC(=O)c1cccc(NC2C(=O)C(=O)C2NC(c2ccc(C)o2)C2(C)CCCO2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5979255
Phase Preclinical
Structure Type MOL
InChI Key AGJIIPQAPDGVQW-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
1.85
ALogP
8
HBA
4
HBD
129.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O6
MW 441.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.02

Activity Summary

IC50 13 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 8.89 8.075 1.3 2
C-C chemokine receptor type 6
CHEMBL4423
 IC50 8.7 8.68 2.0 2
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.28 5.57 53.0 4
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 6.61 5.4025 244.0 4
C-C chemokine receptor type 4
CHEMBL2414
 IC50 6.39 6.39 410.0 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 = 1.3 nM 8.89 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 6 IC50 = 2.0 nM 8.7 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 6 IC50 = 2.2 nM 8.66 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 53.0 nM 7.28 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 3 IC50 = 55.0 nM 7.26 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 244.0 nM 6.61 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 4 IC50 = 410.0 nM 6.39 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 9999.0 nM 5.0 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 9999.0 nM 5.0 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 9999.0 nM 5.0 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 9999.0 nM 5.0 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 9999.0 nM 5.0 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 9999.0 nM 5.0 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -

Data from ChEMBL 36 via Core Engine