Compound Detail
CHEMBL3787207
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(N)=O)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 | CHEMBL3787207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGGUSNHVQWMLQL-QCWIVBJKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
614.9
MW (Da)
7.64
ALogP
3
HBA
3
HBD
109.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.22 | 7.14 | 6.0 | 3 |
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 wild type HIV1 NL4-3 infected in human MT2 cells afte... | 26988305 |
| Human immunodeficiency virus 1 | EC50 | = | 32.0 | nM | 7.5 | Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein V370A muta... | 26988305 |
| Human immunodeficiency virus 1 | EC50 | = | 2000.0 | nM | 5.7 | 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 | Human immunodeficiency virus 1 | 3 |
| 26988305 | 10.1016/j.bmcl.2016.03.019 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine