Compound Detail
CHEMBL4641595
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COC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
Basic Information
| ChEMBL ID | CHEMBL4641595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPSNEHJZPWPMHI-MSOLQXFVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
4.56
ALogP
8
HBA
1
HBD
88.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 4 CHEMBL2414 | IC50 | 7.64 | 7.26 | 23.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 4 | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhi... | 32667798 |
| C-C chemokine receptor type 4 | IC50 | = | 133.0 | nM | 6.88 | 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 | C-C chemokine receptor type 4 | 2 |
Data from ChEMBL 36 via Core Engine