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Compound Detail

CHEMBL2036769

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N#Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036769
Phase Preclinical
Structure Type MOL
InChI Key PHAVFJLCBQJVDF-SFHVURJKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
2.58
ALogP
4
HBA
1
HBD
62.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N5O
MW 367.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.35 5.855 449.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 449.0 nM 6.35 Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell... 22608963
C-C chemokine receptor type 2 IC50 = 4360.0 nM 5.36 Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assess... 22608963

Literature References

PubMed DOI Target Context # Activities
22608963 10.1016/j.bmcl.2012.04.118 C-C chemokine receptor type 2 2
22608963 10.1016/j.bmcl.2012.04.118 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine