Compound Detail
CHEMBL4169267
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CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C/C=C(/C)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4169267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXLCFNNJGGXTCQ-PYMGKZKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.45
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.54 | 4.54 | 28900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 28900.0 | nM | 4.54 | Antiviral activity against VSV-G pseudotyped HIV1 infected in human SupT1 cells ... | 29016131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29016131 | 10.1021/acs.jnatprod.6b00878 | Human immunodeficiency virus 1 | 2 |
| 29016131 | 10.1021/acs.jnatprod.6b00878 | SUP-T1 | 1 |
Data from ChEMBL 36 via Core Engine