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Compound Detail

CHEMBL462441

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CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462441
Phase Preclinical
Structure Type MOL
InChI Key GGYSZKXJGGRBMC-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
3.87
ALogP
3
HBA
1
HBD
76.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4O2
MW 396.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 720.0 nM 6.14 Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK29... 19183043

Literature References

PubMed DOI Target Context # Activities
19183043 10.1021/jm801416q C-C chemokine receptor type 1 2

Data from ChEMBL 36 via Core Engine