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Compound Detail

CHEMBL4583870

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CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccc(S(C)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583870
Phase Preclinical
Structure Type MOL
InChI Key AVBKYOMZBJTXMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.0
MW (Da)
3.90
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN4O3S
MW 446.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 47.0 nM 7.33 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