Compound Detail
CHEMBL4520335
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CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H](O)[C@H]1O)[C@@H]24)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL4520335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALIDLIQYGLJLJE-CMMMEIDRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
812.9
MW (Da)
2.95
ALogP
15
HBA
6
HBD
191.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay | 30869890 |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human KB/S cells after 72 hrs by MTT assay | 30869890 |
| MCF7 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30869890 |
| HT-29 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 30869890 |
| HCT-116 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 30869890 |
| PC-3 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human PC3 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