Compound Detail
CHEMBL3785458
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3785458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYISXVSLWNEYIY-WECSNRJHSA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
628.0
MW (Da)
10.20
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.33 | 6.7067 | 47.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 7.33 | 6.71 | 47.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 993.42 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 731.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 47.0 | nM | 7.33 | Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... | 26988305 |
| Unchecked | EC50 | = | 47.0 | nM | 7.33 | Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... | 30891128 |
| Human immunodeficiency virus 1 | EC50 | = | 101.0 | nM | 7.0 | Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein V370A muta... | 26988305 |
| Unchecked | EC50 | = | 101.0 | nM | 7.0 | Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... | 30891128 |
| Unchecked | EC50 | = | 1600.0 | nM | 5.8 | Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... | 30891128 |
| Human immunodeficiency virus 1 | EC50 | = | 1613.0 | nM | 5.79 | Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein delta V370... | 26988305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26988305 | 10.1016/j.bmcl.2016.03.019 | Rattus norvegicus | 4 |
| 30891128 | 10.1021/acsmedchemlett.8b00656 | Unchecked | 4 |
| 26988305 | 10.1016/j.bmcl.2016.03.019 | Human immunodeficiency virus 1 | 3 |
| 26988305 | 10.1016/j.bmcl.2016.03.019 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine