Compound Detail
CHEMBL3354992
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CCC[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3354992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRXSXWWZDQGJRG-FLLLTOGHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
372.6
MW (Da)
5.48
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Colon 26 CHEMBL614466 | IC50 | 4.9 | 4.9 | 12620.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.84 | 4.84 | 14390.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.71 | 4.615 | 19420.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Colon 26 | IC50 | = | 12620.0 | nM | 4.9 | Cytotoxicity against mouse Colon 26 cells after 48 hrs by WST-8 assay | 25495518 |
| Vero | IC50 | = | 14390.0 | nM | 4.84 | Cytotoxicity against african green monkey Vero cells after 48 hrs by WST-8 assay | 25495518 |
| NON-PROTEIN TARGET | IC50 | = | 19420.0 | nM | 4.71 | Cytotoxicity against human HL60 cells after 48 hrs by WST-8 assay | 25495518 |
| NON-PROTEIN TARGET | IC50 | = | 30110.0 | nM | 4.52 | Cytotoxicity against Sf9 cells after 48 hrs by WST-8 assay | 25495518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25495518 | 10.1021/np5006746 | NON-PROTEIN TARGET | 2 |
| 25495518 | 10.1021/np5006746 | Vero | 1 |
| 25495518 | 10.1021/np5006746 | Colon 26 | 1 |
Data from ChEMBL 36 via Core Engine