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Compound Detail

CHEMBL473531

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CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473531
Phase Preclinical
Structure Type MOL
InChI Key MHXWKBQZKBYQFQ-GOSISDBHSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

474.3
MW (Da)
5.67
ALogP
2
HBA
1
HBD
52.6
PSA (Ų)
0.62
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 C21H20Cl2F3N3O2
MW 474.31
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -2.04

Activity Summary

IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 7.46 7.19 35.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2060.0 ng.hr.mL-1 Rattus norvegicus
Cmax 921.34 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 35.0 nM 7.46 Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-... 19183043
C-C chemokine receptor type 1 IC50 = 120.0 nM 6.92 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
19183043 10.1021/jm801416q Liver microsomes 2
19183043 10.1021/jm801416q Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine