Compound Detail
CHEMBL322232
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O=C(OCc1ccccc1)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL322232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWARYVUQVJIHTP-VYSOZWTASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.9
MW (Da)
7.24
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 24.0 | nM | 7.62 | In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha... | 12270193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270193 | 10.1016/s0960-894x(02)00606-6 | C-C chemokine receptor type 5 | 1 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine