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Compound Detail

CHEMBL1688889

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Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688889
Phase Preclinical
Structure Type MOL
InChI Key CXQUYODBFIUPEH-UHFFFAOYSA-N
Parent Compound CHEMBL1739922
Active Moiety CHEMBL1739922
4
Targets
6
Activities
1
Assay Types
14
PK Parameters
16
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.02
ALogP
8
HBA
2
HBD
104.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34ClN7O3
MW 504.04
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.99

Activity Summary

IC50 6 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 7.1 6.9667 80.0 3
C-C chemokine receptor type 5
CHEMBL274
 IC50 6.4 6.4 400.0 1
C-C chemokine receptor type 2
CHEMBL1293204
 IC50 5.0 5.0 10000.0 1
C-C chemokine receptor type 2
CHEMBL5412
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2691.0 ng.hr.mL-1 Rattus norvegicus
AUC 1618.0 ng.hr.mL-1 Rattus norvegicus
AUC 5568.0 ng.hr.mL-1 Rattus norvegicus
AUC 15063.0 ng.hr.mL-1 Rattus norvegicus
CL 31.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 275.89 nM Rattus norvegicus
Cmax 819.13 nM Rattus norvegicus
Cmax 1982.59 nM Rattus norvegicus
F 60.0 % Rattus norvegicus
T1/2 10.0 hr Rattus norvegicus
T1/2 24.0 hr Rattus norvegicus
Tmax 5.0 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 80.0 nM 7.1 Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-i... 21341682
C-C chemokine receptor type 2 IC50 = 80.0 nM 7.1 Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-i... 21341682
C-C chemokine receptor type 2 IC50 = 200.0 nM 6.7 Antagonist activity at CCR2 in human PBMC cells assessed as inhibition of CCL2-i... 21341682
C-C chemokine receptor type 5 IC50 = 400.0 nM 6.4 Antagonist activity at CCR5 in human PBMC cells assessed as inhibition of CCL4-i... 21341682
C-C chemokine receptor type 2 IC50 = 10000.0 nM 5.0 Antagonist activity at CCR2 in rat spleen cells assessed as inhibition of CCL2-i... 21341682
C-C chemokine receptor type 2 IC50 = 12000.0 nM 4.92 Antagonist activity at CCR2 in mouse spleen cells assessed as inhibition of CCL2... 21341682

Literature References

PubMed DOI Target Context # Activities
21341682 10.1021/jm1012903 Rattus norvegicus 18
21341682 10.1021/jm1012903 Mus musculus 15
21341682 10.1021/jm1012903 C-C chemokine receptor type 2 5
21341682 10.1021/jm1012903 C-C chemokine receptor type 1 3
21341682 10.1021/jm1012903 C-C chemokine receptor type 5 3
21341682 10.1021/jm1012903 No relevant target 2
21341682 10.1021/jm1012903 C-C chemokine receptor type 3 2
21341682 10.1021/jm1012903 Cytochrome P450 1A2 2
21341682 10.1021/jm1012903 Cytochrome P450 3A4 2
21341682 10.1021/jm1012903 Cytochrome P450 2C9 2
21341682 10.1021/jm1012903 Cytochrome P450 2C19 2
21341682 10.1021/jm1012903 Cytochrome P450 2D6 2
21341682 10.1021/jm1012903 NON-PROTEIN TARGET 2
21341682 10.1021/jm1012903 C-C chemokine receptor type 4 1
21341682 10.1021/jm1012903 C-X-C chemokine receptor type 1 1
21341682 10.1021/jm1012903 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine