Compound Detail
CHEMBL4634835
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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(Oc3ccc(F)cc3)c2)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4634835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CALJDDPCVHTIDS-FDYZEBBJSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.67
ALogP
4
HBA
3
HBD
103.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| HeLa CHEMBL399 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 2.1 | nM | 8.68 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... | 32278711 |
| HepG2 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31759826 |
| BXPC-3 | IC50 | = | 3.2 | nM | 8.49 | Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... | 32278711 |
| HCT-116 | IC50 | = | 3.8 | nM | 8.42 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31759826 |
| NCI-H460 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human NCI-H460 cells assessed as reduction in... | 31759826 |
| NCI-H460 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 32278711 |
| HeLa | IC50 | = | 8.4 | nM | 8.08 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31759826 |
| MCF7 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31759826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31759826 | 10.1016/j.bmc.2019.115186 | NCI-H460 | 1 |
| 31759826 | 10.1016/j.bmc.2019.115186 | HepG2 | 1 |
| 31759826 | 10.1016/j.bmc.2019.115186 | HCT-116 | 1 |
| 31759826 | 10.1016/j.bmc.2019.115186 | MCF7 | 1 |
| 31759826 | 10.1016/j.bmc.2019.115186 | HeLa | 1 |
| 31759826 | 10.1016/j.bmc.2019.115186 | Unchecked | 1 |
| 31759826 | 10.1016/j.bmc.2019.115186 | Tubulin | 1 |
| 32278711 | 10.1016/j.bmc.2020.115435 | NCI-H460 | 1 |
| 32278711 | 10.1016/j.bmc.2020.115435 | BXPC-3 | 1 |
| 32278711 | 10.1016/j.bmc.2020.115435 | HT-29 | 1 |
| 32278711 | 10.1016/j.bmc.2020.115435 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine