Compound Detail
CHEMBL498254
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@](O)(C=C[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 | CHEMBL498254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APGMOSJLBDURNK-RUOWOPRNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.06
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| WI-38 VA13 CHEMBL612807 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.03 | 4.03 | 92700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human WI 38 cells after 48 hrs by WST-8 assay | 15730243 |
| WI-38 VA13 | IC50 | = | 19300.0 | nM | 4.71 | Cytotoxicity against human VA13 cells after 48 hrs by WST-8 assay | 15730243 |
| NON-PROTEIN TARGET | IC50 | = | 92700.0 | nM | 4.03 | Cytotoxicity against human Hep G2 cells after 48 hrs by WST-8 assay | 15730243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15730243 | 10.1021/np040072u | A549 | 2 |
| 15730243 | 10.1021/np040072u | ADMET | 1 |
| 15730243 | 10.1021/np040072u | WI-38 VA13 | 1 |
| 15730243 | 10.1021/np040072u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine