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Compound Detail

CHEMBL232252

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CNc1c(Nc2ccccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232252
Phase Preclinical
Structure Type MOL
InChI Key VBIHCYZJLGLWHY-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
2.32
ALogP
7
HBA
2
HBD
91.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4O4
MW 466.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 920.0 nM 6.04 Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells 17446072

Literature References

PubMed DOI Target Context # Activities
17446072 10.1016/j.bmcl.2007.03.104 C-C chemokine receptor type 1 1

Data from ChEMBL 36 via Core Engine