Compound Detail
CHEMBL497411
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL497411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZDKQKOAHAICSF-JSAMMMMSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
6.36
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 30000.0 | nM | 4.52 | Cytostatic activity against mouse 158N cells assessed as growth inhibition after... | 24211631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24211631 | 10.1016/j.ejmech.2013.09.028 | ADMET | 4 |
| 24211631 | 10.1016/j.ejmech.2013.09.028 | C6 | 2 |
| 24211631 | 10.1016/j.ejmech.2013.09.028 | NON-PROTEIN TARGET | 2 |
| 19473028 | 10.1021/jm9003973 | HT-29 | 1 |
| 20931970 | 10.1021/jm1007769 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine