Compound Detail
CHEMBL4589207
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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](O)[C@@H](O)CN5CC[C@@]16[C@@H]53)[C@H]42
Basic Information
| ChEMBL ID | CHEMBL4589207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKCRYYFSZHZVID-CMMMEIDRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
810.9
MW (Da)
2.32
ALogP
15
HBA
4
HBD
188.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human KB/S cells after 72 hrs by MTT assay | 30869890 |
| HT-29 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 30869890 |
| LNCaP | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay | 30869890 |
| HCT-116 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 30869890 |
| MCF7 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30869890 |
| MDA-MB-231 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human MDA-MB-231 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 |
| 30869890 | 10.1021/acs.jnatprod.8b00919 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine