Compound Detail
CHEMBL360496
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CC(=O)OC[C@]12C[C@H]3OC4(O)[C@@H](O[C@H](C)C[C@@]45NC(=O)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO
Basic Information
| ChEMBL ID | CHEMBL360496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDNGUWVMQKQRAB-RDXCJAPZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
661.8
MW (Da)
2.81
ALogP
11
HBA
3
HBD
149.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.73 | 5.73 | 1861.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.56 | 5.56 | 2778.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.56 | 5.56 | 2772.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.35 | 5.35 | 4432.0 | 1 |
| U373 MG CHEMBL615024 | IC50 | 5.34 | 5.34 | 4599.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1861.0 | nM | 5.73 | Concentration required for 50% growth inhibition of human A549 cancer cell lines... | 15689169 |
| NON-PROTEIN TARGET | IC50 | = | 2778.0 | nM | 5.56 | Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin... | 15689169 |
| LoVo | IC50 | = | 2772.0 | nM | 5.56 | Concentration required for 50% growth inhibition of human LoVo cancer cell lines... | 15689169 |
| HCT-15 | IC50 | = | 4432.0 | nM | 5.35 | Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin... | 15689169 |
| U373 MG | IC50 | = | 4599.0 | nM | 5.34 | Concentration required for 50% growth inhibition of human U373 cancer cell lines... | 15689169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689169 | 10.1021/jm049405a | NON-PROTEIN TARGET | 1 |
| 15689169 | 10.1021/jm049405a | U373 MG | 1 |
| 15689169 | 10.1021/jm049405a | HCT-15 | 1 |
| 15689169 | 10.1021/jm049405a | LoVo | 1 |
| 15689169 | 10.1021/jm049405a | A549 | 1 |
| 15689169 | 10.1021/jm049405a | Mus musculus | 1 |
| 15689169 | 10.1021/jm049405a | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine