Compound Detail
CHEMBL4582938
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CO[C@@H]1/C2=C(\O)[C@H]3[C@H]4[C@H](Oc5ccc(cc5)C[C@]1(O)NC2=O)[C@H]1[C@@H](C[C@H](C)C[C@@H]1C)[C@@H]4C(C)=C1[C@@H](C)C(C)=C[C@@]13C
Basic Information
| ChEMBL ID | CHEMBL4582938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLTWXUDIIDOBCT-SXEZNQQISA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
5.73
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| SNB-19 CHEMBL614164 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity in human NCI-H460 cells assessed as reduction in cell viability inc... | 31251621 |
| MDA-MB-435 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity in human MDA-MB-435 cells assessed as reduction in cell viability i... | 31251621 |
| HCT-116 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incub... | 31251621 |
| PC-3 | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubate... | 31251621 |
| MDA-MB-231 | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | 31251621 |
| SNB-19 | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity in human SNB19 cells assessed as reduction in cell viability incuba... | 31251621 |
Literature References
Data from ChEMBL 36 via Core Engine