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Compound Detail

CHEMBL4577357

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CC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577357
Phase Preclinical
Structure Type MOL
InChI Key MINYDZUDXTVARP-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.8
MW (Da)
5.87
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClF4N3O
MW 439.84
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.02

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 13.0 nM 7.89 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30455146

Literature References

PubMed DOI Target Context # Activities
30455146 10.1016/j.bmcl.2018.11.015 C-C chemokine receptor type 1 1

Data from ChEMBL 36 via Core Engine