Compound Detail
CHEMBL3799289
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3799289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFCVZKFJHRCLCC-PJWJAHPMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.06
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | EC50 | 4.95 | 4.95 | 11200.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.91 | 4.91 | 12280.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.8 | 4.8 | 15800.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.78 | 4.78 | 16540.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.76 | 4.76 | 17280.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.75 | 4.75 | 17680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... | 32956968 |
| A2780 | EC50 | = | 12280.0 | nM | 4.91 | Cytotoxicity against human A2780 cells assessed as reduction in cell viability i... | 32956968 |
| MCF7 | EC50 | = | 15800.0 | nM | 4.8 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 32956968 |
| FaDu | EC50 | = | 16540.0 | nM | 4.78 | Cytotoxicity against human FaDu cells assessed as reduction in cell viability in... | 32956968 |
| NIH3T3 | EC50 | = | 17280.0 | nM | 4.76 | Cytotoxicity against mouse NIH3T3 cells assessed as reduction in cell viability ... | 32956968 |
| HT-29 | EC50 | = | 17680.0 | nM | 4.75 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 32956968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26915998 | 10.1021/acs.jnatprod.5b00709 | J774 | 5 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | Unchecked | 5 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | A-375 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | HT-29 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | MCF7 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | A2780 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | FaDu | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine