Compound Detail
CHEMBL3758801
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CCOP(=O)(OCC)C(CNc1ccc(F)cc1NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)P(=O)(OCC)OCC
Basic Information
| ChEMBL ID | CHEMBL3758801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNGAMCVHXPGLOS-ZHVXKKCRSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
767.9
MW (Da)
9.74
ALogP
9
HBA
3
HBD
124.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.3733 | 1790.0 | 3 |
| A549 CHEMBL392 | IC50 | 5.16 | 5.16 | 6930.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.09 | 5.09 | 8170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/hu... | 26706349 |
| NON-PROTEIN TARGET | IC50 | = | 1790.0 | nM | 5.75 | Cytotoxic activity against human SKOV3 cells assessed as inhibition of cell grow... | 26706349 |
| NON-PROTEIN TARGET | IC50 | = | 6010.0 | nM | 5.22 | Cytotoxic activity against human HCT116 cells assessed as inhibition of cell gro... | 26706349 |
| A549 | IC50 | = | 6930.0 | nM | 5.16 | Cytotoxic activity against human A549 cells assessed as inhibition of cell growt... | 26706349 |
| NON-PROTEIN TARGET | IC50 | = | 7100.0 | nM | 5.15 | Cytotoxic activity against human Bel7404 cells assessed as inhibition of cell gr... | 26706349 |
| NCI-H460 | IC50 | = | 8170.0 | nM | 5.09 | Cytotoxic activity against human NCI-H460 cells assessed as inhibition of cell g... | 26706349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26706349 | 10.1016/j.ejmech.2015.12.008 | SK-OV-3 | 18 |
| 26706349 | 10.1016/j.ejmech.2015.12.008 | Molecular identity unknown | 8 |
| 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