Compound Detail
CHEMBL4591538
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CC[C@@]12C=C(C(=O)OC)C3=Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@@]16[C@@H]53)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL4591538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFLBPPPLGIAXPA-ATPAGDLWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
792.9
MW (Da)
3.94
ALogP
14
HBA
3
HBD
164.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| KB/VJ300 CHEMBL4513128 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human KB/S cells after 72 hrs by MTT assay | 30869890 |
| HT-29 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 30869890 |
| MDA-MB-231 | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 30869890 |
| KB/VJ300 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... | 30869890 |
| HCT-116 | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 30869890 |
| PC-3 | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 30869890 |
| MCF7 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30869890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30869890 | 10.1021/acs.jnatprod.8b00919 | KB/VJ300 | 2 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | Unchecked | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | PC-3 | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | LNCaP | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | MCF7 | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | MDA-MB-231 | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | A549 | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | HCT-116 | 1 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine