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Compound Detail

CHEMBL4562738

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CC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562738
Phase Preclinical
Structure Type MOL
InChI Key HEPQFXHMADPWQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.85
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FN5O3S
MW 439.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 1.4 nM 8.85 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30595446

Literature References

PubMed DOI Target Context # Activities
30595446 10.1016/j.bmcl.2018.12.024 C-C chemokine receptor type 1 1
30595446 10.1016/j.bmcl.2018.12.024 No relevant target 1

Data from ChEMBL 36 via Core Engine