Compound Detail
CHEMBL194462
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
Basic Information
| ChEMBL ID | CHEMBL194462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRUFFRNJLJGCTQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
0.33
ALogP
11
HBA
6
HBD
167.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COR-L23 CHEMBL613854 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| ACHN CHEMBL614519 | IC50 | 4.78 | 4.78 | 16540.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COR-L23 | IC50 | = | 6900.0 | nM | 5.16 | In vitro inhibitory concentration against human carcinoma COR-L23 cells in the p... | 16125932 |
| NON-PROTEIN TARGET | IC50 | = | 8900.0 | nM | 5.05 | In vitro inhibitory concentration against human amelanotic melanoma cell line (C... | 16125932 |
| Caco-2 | IC50 | = | 12700.0 | nM | 4.9 | In vitro inhibitory concentration against human colorectal adenocarcinoma Caco-2... | 16125932 |
| ACHN | IC50 | = | 16540.0 | nM | 4.78 | In vitro inhibitory concentration against renal adenocarcinoma cell line (ACHN) ... | 16125932 |
| HepG2 | IC50 | = | 17400.0 | nM | 4.76 | In vitro inhibitory concentration against human hepatocellular carcinoma HepG-2 ... | 16125932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16125932 | 10.1016/j.bmcl.2005.07.029 | MRC5 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | HepG2 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | Caco-2 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | COR-L23 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | ACHN | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine