Compound Detail
CHEMBL4752803
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C=CCc1ccc(O)c(-c2ccc(OCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4752803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIJMMUOUKSOAMV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802824 |
| Active Moiety | CHEMBL4802824 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
670.8
MW (Da)
8.72
ALogP
6
HBA
1
HBD
70.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.65 | 5.65 | 2220.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.48 | 5.48 | 3340.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.34 | 5.34 | 4610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 1630.0 | nM | 5.79 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 32996316 |
| A2780 | IC50 | = | 2220.0 | nM | 5.65 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 32996316 |
| PC-3 | IC50 | = | 2250.0 | nM | 5.65 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 32996316 |
| A549 | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 32996316 |
| PANC-1 | IC50 | = | 3340.0 | nM | 5.48 | Antiproliferative activity against human PANC1 cells assessed as reduction in ce... | 32996316 |
| L02 | IC50 | = | 4610.0 | nM | 5.34 | Antiproliferative activity against human L02 cells assessed as reduction in cell... | 32996316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32996316 | 10.1021/acs.jmedchem.0c00881 | HepG2 | 49 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | ADMET | 3 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | A549 | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | A2780 | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | HT-29 | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | PANC-1 | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | PC-3 | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | L02 | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | Unchecked | 2 |
| 32996316 | 10.1021/acs.jmedchem.0c00881 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine