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Compound Detail

CHEMBL517262

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CC(c1ccc(Cl)cc1)N(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517262
Phase Preclinical
Structure Type MOL
InChI Key QCINLPGAWNIEIM-JANGERMGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
5.21
ALogP
2
HBA
1
HBD
52.6
PSA (Ų)
0.74
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2N3O2
MW 420.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 4700.0 nM 5.33 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 1

Data from ChEMBL 36 via Core Engine