Compound Detail
CHEMBL3759966
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
CCOP(=O)(OCC)C(CNc1ccc(Oc2ccc(NC(=S)NC(=O)[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)cc2)cc1)P(=O)(OCC)OCC
Basic Information
| ChEMBL ID | CHEMBL3759966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUZDMFHVJBKTFF-FXMZEGHSSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
842.0
MW (Da)
11.40
ALogP
10
HBA
3
HBD
133.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.7 | 4.7 | 19960.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.5 | 4.36 | 31310.0 | 3 |
| NCI-H460 CHEMBL396 | IC50 | 4.42 | 4.42 | 38210.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 4.39 | 4.39 | 40900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 19960.0 | nM | 4.7 | Cytotoxic activity against human A549 cells assessed as inhibition of cell growt... | 26706349 |
| NON-PROTEIN TARGET | IC50 | = | 31310.0 | nM | 4.5 | Cytotoxic activity against human Bel7404 cells assessed as inhibition of cell gr... | 26706349 |
| NCI-H460 | IC50 | = | 38210.0 | nM | 4.42 | Cytotoxic activity against human NCI-H460 cells assessed as inhibition of cell g... | 26706349 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 40900.0 | nM | 4.39 | Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/hu... | 26706349 |
| NON-PROTEIN TARGET | IC50 | = | 44650.0 | nM | 4.35 | Cytotoxic activity against human HCT116 cells assessed as inhibition of cell gro... | 26706349 |
| NON-PROTEIN TARGET | IC50 | = | 58860.0 | nM | 4.23 | Cytotoxic activity against human SKOV3 cells assessed as inhibition of cell grow... | 26706349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26706349 | 10.1016/j.ejmech.2015.12.008 | NON-PROTEIN TARGET | 3 |
| 26706349 | 10.1016/j.ejmech.2015.12.008 | NCI-H460 | 1 |
| 26706349 | 10.1016/j.ejmech.2015.12.008 | A549 | 1 |
| 26706349 | 10.1016/j.ejmech.2015.12.008 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine