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Compound Detail

CHEMBL380568

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CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380568
Phase Preclinical
Structure Type MOL
InChI Key MTOLJUPHQKMSMQ-VZUCSPMQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.33
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClFN3O2
MW 441.93
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 200.0 nM 6.7 Antagonistic activity at human CCR1 in CHO-K1 cells 16198561

Literature References

PubMed DOI Target Context # Activities
16198561 10.1016/j.bmcl.2005.08.057 C-C chemokine receptor type 1 4

Data from ChEMBL 36 via Core Engine