Compound Detail
CHEMBL4520068
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CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(ccc(OC)c4O)[C@@]34CCN1[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL4520068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXIQHEDJFNTCEK-YUBSAPRESA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
764.9
MW (Da)
3.99
ALogP
13
HBA
4
HBD
154.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| KB/VJ300 CHEMBL4513128 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human KB/S cells after 72 hrs by MTT assay | 30869890 |
| HT-29 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 30869890 |
| MCF7 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30869890 |
| HCT-116 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 30869890 |
| KB/VJ300 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... | 30869890 |
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 30869890 |
| PC-3 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 30869890 |
| LNCaP | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human LNCAP 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