Compound Detail
CHEMBL431831
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CC(C)(O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)(C)O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL431831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCKKCLQSZRCWAP-NWJWHWDBSA-N |
2
Targets
2
Activities
2
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
5.52
ALogP
5
HBA
4
HBD
104.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Ki 1 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.17 | 10.17 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1011.54 | nM | Rattus norvegicus |
| Cmax | 385.35 | nM | Canis lupus familiaris |
| F | 4.0 | % | Canis lupus familiaris |
| T1/2 | 1.03 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
| T1/2 | 0.65 | hr | Canis lupus familiaris |
| Tmax | 0.42 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.067 | nM | 10.17 | Tested for inhibitory activity against HIV protease | - |
| Human immunodeficiency virus 1 | IC50 | = | 15.0 | nM | 7.82 | Tested for the ability to block cleavage of HIV-1 gag polyprotein using [35S]met... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00520-8 | Canis familiaris | 7 |
| - | 10.1016/0960-894X(95)00520-8 | Rattus norvegicus | 5 |
| - | 10.1016/0960-894X(95)00520-8 | Human immunodeficiency virus | 4 |
| - | 10.1016/0960-894X(95)00520-8 | Lymphocytoid cell line | 2 |
| - | 10.1016/0960-894X(95)00520-8 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00520-8 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine