Compound Detail
CHEMBL22964
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C=C(C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL22964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNJQHVYZKJZWNI-GPJAZRQCSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
779.1
MW (Da)
10.95
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.11
IC50 2 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.11 | 7.11 | 76.9 | 1 |
| H9 CHEMBL614806 | EC50 | 7.11 | 7.11 | 77.0 | 2 |
| H9 CHEMBL614806 | IC50 | 4.69 | 4.69 | 20500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 77.0 | nM | 7.11 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
| H9 | EC50 | = | 77.0 | nM | 7.11 | Compound was evaluated for anti-HIV activity in H9 lymphocytes | 9871747 |
| Human immunodeficiency virus 1 | EC50 | = | 76.91 | nM | 7.11 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| H9 | IC50 | = | 20500.0 | nM | 4.69 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
| H9 | IC50 | = | 20500.0 | nM | 4.69 | Compound was evaluated for cytotoxicity in H9 lymphocytes | 9871747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804704 | 10.1021/jm980391g | H9 | 2 |
| 9871747 | 10.1016/s0960-894x(98)00202-9 | H9 | 2 |
| 9804704 | 10.1021/jm980391g | ADMET | 1 |
| 9871747 | 10.1016/s0960-894x(98)00202-9 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine