Compound Detail
CHEMBL38314
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O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
Basic Information
| ChEMBL ID | CHEMBL38314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SREQXWNZQCXRIR-RNATXAOGSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
5.85
ALogP
5
HBA
4
HBD
121.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.57 | 10.57 | 0.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 68.0 | nM | Rattus norvegicus |
| Cmax | 70.0 | 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 | = | 0.027 | nM | 10.57 | Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent p... | 9622543 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.027 | nM | 10.57 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.027 | nM | 10.57 | HIV protease inhibition. | 9871548 |
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 |
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9888839 | 10.1021/jm9803626 | MT2 | 1 |
| 9888839 | 10.1021/jm9803626 | Rattus norvegicus | 1 |
| 9871548 | 10.1016/s0960-894x(98)00119-x | Human immunodeficiency virus type 1 protease | 1 |
| 9871548 | 10.1016/s0960-894x(98)00119-x | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine