Compound Detail
CHEMBL88418
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CC(=O)O[C@@H]1[C@H](OC(=O)C23CC4CC(CC(C4)C2)C3)c2c(ccc3c(C)cc(=O)oc23)OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL88418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLXSKANVLMPMOM-NRFJWFARSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.00
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.94
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1140.0 | nM | 5.94 | Antiviral activity against HIV-1 in H9 lymphocytes. | 10411486 |
| Human immunodeficiency virus 1 | IC50 | = | 19000.0 | nM | 4.72 | Anti-HIV activity in H9 lymphocytes. | 10411486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411486 | 10.1021/jm9900624 | Human immunodeficiency virus 1 | 2 |
| 10411486 | 10.1021/jm9900624 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine