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Compound Detail

CHEMBL404260

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Nc1ccc(Br)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404260
Phase Preclinical
Structure Type MOL
InChI Key AHSWPKAJAMQZJR-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.8
MW (Da)
2.81
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrClN4O2
MW 465.78
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.19 6.19 643.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 643.0 nM 6.19 Displacement of [125I]MCP1 from human CCR2b in THP1 cells 18313297

Literature References

PubMed DOI Target Context # Activities
18313297 10.1016/j.bmcl.2008.02.015 C-C chemokine receptor type 2 2

Data from ChEMBL 36 via Core Engine