Compound Detail
CHEMBL4642563
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C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
Basic Information
| ChEMBL ID | CHEMBL4642563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLBDONGAEIAOLZ-CABCVRRESA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
2.98
ALogP
8
HBA
2
HBD
113.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 4 CHEMBL2414 | IC50 | 8.1 | 7.77 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 190.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 4 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhi... | 32667798 |
| C-C chemokine receptor type 4 | IC50 | = | 36.0 | nM | 7.44 | Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CC... | 32667798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32667798 | 10.1021/acs.jmedchem.0c00988 | ADMET | 4 |
| 32667798 | 10.1021/acs.jmedchem.0c00988 | C-C chemokine receptor type 4 | 2 |
Data from ChEMBL 36 via Core Engine