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Compound Detail

CHEMBL343680

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COC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343680
Phase Preclinical
Structure Type MOL
InChI Key ZPCLXACRKOAOMM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
4.04
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.68
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 C24H27ClN2O3
MW 426.94
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.50

Activity Summary

Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 Ki 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 Ki = 53.0 nM 7.28 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