Compound Detail
CHEMBL4515083
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COc1ccccc1-c1cccc(-c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)n3n2)c1
Basic Information
| ChEMBL ID | CHEMBL4515083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYBZGWPIZXPVCM-UMSFTDKQSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
7.76
ALogP
7
HBA
1
HBD
95.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.22 | 7.87 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1823.61 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1106.0 | nM | Rattus norvegicus |
| F | 59.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6.0 | nM | 8.22 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells measured after... | 32081010 |
| Human immunodeficiency virus 1 | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells measured after... | 32081010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32081010 | 10.1021/acs.jmedchem.9b01681 | ADMET | 10 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | Human immunodeficiency virus 1 | 3 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | MT2 | 1 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine