Compound Detail
CHEMBL4757409
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C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(CCCC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4757409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNTDGAJXLUBEDZ-VVAGLLCUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
699.1
MW (Da)
8.53
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.28 | 7.905 | 5.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5.3 | nM | 8.28 | Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... | 33508465 |
| Human immunodeficiency virus 1 | EC50 | = | 29.7 | nM | 7.53 | Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370/T371A muta... | 33508465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33508465 | 10.1016/j.bmcl.2021.127823 | Human immunodeficiency virus 1 | 2 |
| 33508465 | 10.1016/j.bmcl.2021.127823 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine