Compound Detail
CHEMBL294331
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O=Cc1cccc(CN2C(=O)N(Cc3cccc(C=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL294331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCAKARIEFOIUDT-WZJLIZBTSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.69
ALogP
5
HBA
2
HBD
98.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.36 | 9.36 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 260.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.44 | nM | 9.36 | Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent p... | 9622543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622543 | 10.1021/jm9704199 | MT2 | 2 |
| 9622543 | 10.1021/jm9704199 | Human immunodeficiency virus type 1 protease | 1 |
| 9622543 | 10.1021/jm9704199 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine