Compound Detail
CHEMBL4637143
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C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
Basic Information
| ChEMBL ID | CHEMBL4637143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNCGVFJZWKHMCL-CVEARBPZSA-N |
2
Targets
5
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
3.75
ALogP
8
HBA
1
HBD
94.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 4 CHEMBL2414 | IC50 | 7.66 | 7.4075 | 22.0 | 4 |
| C-C chemokine receptor type 4 CHEMBL5410 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 751.0 | ng.hr.mL-1 | Mus musculus |
| CL | 47.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.7 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 49.0 | % | Rattus norvegicus |
| F | 29.0 | % | Mus musculus |
| F | 44.0 | % | Canis lupus familiaris |
| F | 41.0 | % | Macaca fascicularis |
| T1/2 | 6.9 | hr | Mus musculus |
| T1/2 | 12.7 | hr | Canis lupus familiaris |
| T1/2 | 10.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 4 | IC50 | = | 22.0 | nM | 7.66 | Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhi... | 32667798 |
| C-C chemokine receptor type 4 | IC50 | = | 33.0 | nM | 7.48 | Antagonist activity at CCR4 in human Treg cells assessed as inhibition of CCL22-... | 32667798 |
| C-C chemokine receptor type 4 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at CCR4 in mouse Treg cells assessed as inhibition of CCL22-... | 32667798 |
| C-C chemokine receptor type 4 | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CC... | 32667798 |
| C-C chemokine receptor type 4 | IC50 | = | 64.0 | nM | 7.19 | Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CC... | 32667798 |
Literature References
Data from ChEMBL 36 via Core Engine