Compound Detail
CHEMBL5399306
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CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(=O)C[C@H](O)C(C)C)[C@]4(C)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5399306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPIWPONZIHVUEL-IXNRFHSSSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.50
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human Enzalutamide-resistant LNCaP C4-2 cells assessed as r... | 37335557 |
| MCF7 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... | 37335557 |
| HT-29 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... | 37335557 |
| NCI-H460 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 37335557 |
| HepG2 | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... | 37335557 |
| MDA-MB-231 | IC50 | = | 13200.0 | nM | 4.88 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 37335557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37335557 | 10.1021/acs.jnatprod.3c00218 | MDA-MB-231 | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | HepG2 | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Unchecked | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | MCF7 | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | NCI-H460 | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | HT-29 | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Vibrio vulnificus | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Vibrio parahaemolyticus | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Escherichia coli | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Enterococcus faecalis | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Bacillus subtilis | 1 |
| 37335557 | 10.1021/acs.jnatprod.3c00218 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine