Compound Detail
CHEMBL4464212
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CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@H]65)C(=O)[C@@H]2[C@@H]43)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4464212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQFJAFJMOUIAAX-RJZVCYLWSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
4.61
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| SNB-19 CHEMBL614164 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incub... | 31251621 |
| NCI-H460 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity in human NCI-H460 cells assessed as reduction in cell viability inc... | 31251621 |
| MDA-MB-231 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | 31251621 |
| PC-3 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubate... | 31251621 |
| MDA-MB-435 | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity in human MDA-MB-435 cells assessed as reduction in cell viability i... | 31251621 |
| SNB-19 | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity in human SNB19 cells assessed as reduction in cell viability incuba... | 31251621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31251621 | 10.1021/acs.jnatprod.8b00918 | MDA-MB-231 | 1 |
| 31251621 | 10.1021/acs.jnatprod.8b00918 | MDA-MB-435 | 1 |
| 31251621 | 10.1021/acs.jnatprod.8b00918 | SNB-19 | 1 |
| 31251621 | 10.1021/acs.jnatprod.8b00918 | HCT-116 | 1 |
| 31251621 | 10.1021/acs.jnatprod.8b00918 | NCI-H460 | 1 |
| 31251621 | 10.1021/acs.jnatprod.8b00918 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine