Compound Detail
CHEMBL5180078
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)C2=CN1Cc1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5180078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPTDRFDMEYMRJB-VQBOOGAMSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
522.0
MW (Da)
6.11
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bel-7402 CHEMBL614279 | IC50 | 8.94 | 8.94 | 1.1 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 8.94 | 8.94 | 1.2 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| HeLa CHEMBL399 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 29680.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 10709.63 | nM | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel-7402 | IC50 | = | 1.15 | nM | 8.94 | Cytotoxicity against human Bel-7402 cells assessed as reduction in cell viabilit... | 35152092 |
| ECa-109 cell line | IC50 | = | 1.16 | nM | 8.94 | Cytotoxicity against human Eca-109 cells assessed as reduction in cell viability... | 35152092 |
| PANC-1 | IC50 | = | 2.29 | nM | 8.64 | Cytotoxicity against human PANC-1 cells assessed as reduction in cell viability ... | 35152092 |
| Unchecked | IC50 | = | 2.76 | nM | 8.56 | Cytotoxicity against human Biu-87 cells assessed as reduction in cell viability ... | 35152092 |
| HepG2 | IC50 | = | 2.82 | nM | 8.55 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 35152092 |
| HeLa | IC50 | = | 2780.0 | nM | 5.56 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 35152092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35152092 | 10.1016/j.ejmech.2022.114166 | Bel-7402 | 47 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | ADMET | 44 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | Unchecked | 21 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | HepG2 | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | ECa-109 cell line | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | PANC-1 | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine