Compound Detail
CHEMBL598507
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C=C1CC2CC(C1)/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL598507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPISMJRNFDVCGC-FWSOMWAYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
5.74
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against human DLD-1 cells assessed as cell growth inh... | 32172081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32172081 | 10.1016/j.ejmech.2020.112177 | Unchecked | 3 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | DLD-1 | 2 |
| 20060305 | 10.1016/j.bmc.2009.12.045 | HCT-116 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | GCIY | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | HCT-116 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | A549 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | ACHN | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | Huh-7 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | MCF7 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | A-431 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | HuCCT-1 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | 8505C | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | G-361 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine