Compound Detail
CHEMBL1796213
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Basic Information
| ChEMBL ID | CHEMBL1796213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTLIKQXOMBIBQL-WQRHYEAKSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
2.31
ALogP
9
HBA
1
HBD
118.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 5.33 | 5.33 | 4670.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.25 | 5.25 | 5620.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.23 | 5.23 | 5910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 920.0 | nM | 6.04 | Cytostatic activity against human MIAPaCa2 cells assessed as inhibition of cell ... | 21524828 |
| HepG2 | IC50 | = | 2720.0 | nM | 5.57 | Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro... | 21524828 |
| MCF7 | IC50 | = | 3490.0 | nM | 5.46 | Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol... | 21524828 |
| WI-38 | IC50 | = | 4670.0 | nM | 5.33 | Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati... | 21524828 |
| SW-620 | IC50 | = | 5620.0 | nM | 5.25 | Cytostatic activity against human SW620 cells assessed as inhibition of cell pro... | 21524828 |
| HeLa | IC50 | = | 5910.0 | nM | 5.23 | Cytostatic activity against human HeLa cells assessed as inhibition of cell prol... | 21524828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21524828 | 10.1016/j.ejmech.2011.03.066 | SW-620 | 18 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | MIA PaCa-2 | 18 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | HeLa | 18 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | WI-38 | 1 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | HepG2 | 1 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine