Compound Detail
CHEMBL330107
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Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL330107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPDOERUDNPCRTK-PNPKSGTQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
6.11
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.22
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.67 | 4.67 | 21300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against HIV-1 in H9 lymphocytes. | 10411486 |
| Human immunodeficiency virus 1 | IC50 | = | 21300.0 | nM | 4.67 | 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