Compound Detail
CHEMBL497040
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C[C@H]1[C@H](C)CC[C@]2(CC=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL497040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVYNHNJCVHARPC-JFEQRZBLSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
7.59
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WI-38 VA13 CHEMBL612807 | IC50 | 4.07 | 4.07 | 85400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.02 | 4.02 | 94700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WI-38 VA13 | IC50 | = | 85400.0 | nM | 4.07 | Cytotoxicity against human VA-13 cells by by WST-8 assay | 16933868 |
| ADMET | IC50 | = | 94700.0 | nM | 4.02 | Cytotoxicity against human WI38 cells by WST-8 assay | 16933868 |
| NON-PROTEIN TARGET | IC50 | = | 99000.0 | nM | 4.0 | Cytotoxicity against human Hep G2 by WST-8 assay | 16933868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16933868 | 10.1021/np0680073 | A549 | 2 |
| 16933868 | 10.1021/np0680073 | ADMET | 1 |
| 16933868 | 10.1021/np0680073 | WI-38 VA13 | 1 |
| 16933868 | 10.1021/np0680073 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine