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Compound Detail

CHEMBL514611

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

Basic Information

ChEMBL ID CHEMBL514611
Phase Preclinical
Structure Type MOL
InChI Key QSEJUFNTTKWQER-GOSISDBHSA-N
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
5.01
ALogP
2
HBA
1
HBD
52.6
PSA (Ų)
0.73
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 C21H21ClF3N3O2
MW 439.87
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.89

Activity Summary

IC50 4 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 7.66 7.255 22.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 9390.0 ng.hr.mL-1 Rattus norvegicus
AUC 9390.0 ng.hr.mL-1 Rattus norvegicus
CL 4.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 1896.01 nM Rattus norvegicus
F 45.0 % Rattus norvegicus
T1/2 4.4 hr 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 = 22.0 nM 7.66 Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-... 19183043
C-C chemokine receptor type 1 IC50 = 22.0 nM 7.66 Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-i... 20708929
C-C chemokine receptor type 1 IC50 = 140.0 nM 6.85 Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK29... 19183043
C-C chemokine receptor type 1 IC50 = 140.0 nM 6.85 Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK29... 20708929

Literature References

PubMed DOI Target Context # Activities
19183043 10.1021/jm801416q Rattus norvegicus 5
19183043 10.1021/jm801416q C-C chemokine receptor type 1 2
19183043 10.1021/jm801416q Liver microsomes 2
20708929 10.1016/j.bmcl.2010.07.082 C-C chemokine receptor type 1 2
20708929 10.1016/j.bmcl.2010.07.082 Liver microsomes 2
19183043 10.1021/jm801416q C-C chemokine receptor type 4 1
19183043 10.1021/jm801416q C-C chemokine receptor type 2 1
19183043 10.1021/jm801416q C-C chemokine receptor type 5 1
19183043 10.1021/jm801416q C-X-C chemokine receptor type 1 1
19183043 10.1021/jm801416q C-X-C chemokine receptor type 2 1
19183043 10.1021/jm801416q CX3C chemokine receptor 1 1
20708929 10.1016/j.bmcl.2010.07.082 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine