Compound Detail
CHEMBL266607
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL266607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVCMCAKBAUHBEG-NFSMWPDXSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
598.9
MW (Da)
8.53
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
EC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 6.17 | 6.17 | 680.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.54 | 4.54 | 28500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 680.0 | nM | 6.17 | Antiviral activity against HIV1 3B in H9 lymphocytes | 16942019 |
| Human immunodeficiency virus 1 | IC50 | = | 7000.0 | nM | 5.16 | Antiviral activity against HIV1 3B isolate replication in human H9 cells assesse... | 11141100 |
| H9 | IC50 | = | 28500.0 | nM | 4.54 | Cytotoxicity against human H9 lymphocytes | 16942019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942019 | 10.1021/jm0601912 | H9 | 2 |
| 16942019 | 10.1021/jm0601912 | ADMET | 1 |
| 16942019 | 10.1021/jm0601912 | MT4 | 1 |
| 11141100 | 10.1021/np990633v | Human immunodeficiency virus 1 | 1 |
| 11141100 | 10.1021/np990633v | H9 | 1 |
| 31780304 | 10.1016/j.bmcl.2019.126824 | Cholesteryl ester transfer protein | 1 |
Data from ChEMBL 36 via Core Engine