Compound Detail
CHEMBL4587015
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CC[C@@]12CC(C(=O)OC)=C3N=C4C(=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]42
Basic Information
| ChEMBL ID | CHEMBL4587015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTSNCONBEYHKDS-ATPAGDLWSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
792.9
MW (Da)
3.37
ALogP
14
HBA
2
HBD
161.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
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 | 6.7 | 6.7 | 200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| KB/VJ300 CHEMBL4513128 | IC50 | 5.82 | 5.445 | 1500.0 | 2 |
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 |
| HCT-116 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 30869890 |
| HT-29 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 30869890 |
| MCF7 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30869890 |
| MDA-MB-231 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 30869890 |
| PC-3 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 30869890 |
| KB/VJ300 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... | 30869890 |
| KB/VJ300 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human KB/VJ300 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