Compound Detail
CHEMBL384605
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CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@@]6(CO)C5CC[C@]43C)C2C1
Basic Information
| ChEMBL ID | CHEMBL384605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCQHSNFIEVLUDZ-YGFXOVANSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
969.0
MW (Da)
3.35
ALogP
19
HBA
12
HBD
330.9
PSA (Ų)
0.09
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.75
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 18000.0 | nM | 4.75 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
| Human immunodeficiency virus 1 | IC50 | = | 28000.0 | nM | 4.55 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine