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Compound Detail

CHEMBL141817

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COc1ccc(C(C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141817
Phase Preclinical
Structure Type MOL
InChI Key NGGONOJJAICNJK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
4.72
ALogP
4
HBA
1
HBD
56.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN2O2
MW 398.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

Ki 1 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 Ki 6.45 6.45 359.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 Ki = 359.0 nM 6.45 Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine rece... 10579830

Literature References

PubMed DOI Target Context # Activities
10579830 10.1021/jm990316l C-C chemokine receptor type 1 1

Data from ChEMBL 36 via Core Engine