Compound Detail
CHEMBL536298
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CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL536298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXAMBBJHHKLTIB-UFTMZEDQSA-N |
| Parent Compound | CHEMBL1188408 |
| Active Moiety | CHEMBL1188408 |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.99
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.54 | 7.1067 | 29.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 29.0 | nM | 7.54 | Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells | 17118654 |
| C-C chemokine receptor type 5 | IC50 | = | 130.0 | nM | 6.89 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 17118654 |
| C-C chemokine receptor type 5 | IC50 | = | 130.0 | nM | 6.89 | Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as in... | 20542438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17118654 | 10.1016/j.bmcl.2006.10.084 | C-C chemokine receptor type 5 | 2 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | C-C chemokine receptor type 5 | 1 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine