Compound Detail
CHEMBL497529
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C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL497529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZDYYVVFUQMENY-TZMRIDSPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.96
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
| P388 CHEMBL389 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human A549 cells after 72 hrs by MTT method | 16792402 |
| Human immunodeficiency virus 1 | IC50 | = | 25800.0 | nM | 4.59 | Antiviral activity against VSV-G pseudotyped HIV1 infected in human SupT1 cells ... | 29016131 |
| P388 | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against mouse P388 cells after 72 hrs by MTT method | 16792402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29016131 | 10.1021/acs.jnatprod.6b00878 | Human immunodeficiency virus 1 | 2 |
| 16792402 | 10.1021/np050201m | P388 | 1 |
| 16792402 | 10.1021/np050201m | A549 | 1 |
| 29016131 | 10.1021/acs.jnatprod.6b00878 | SUP-T1 | 1 |
Data from ChEMBL 36 via Core Engine