Compound Detail
CHEMBL3775470
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Basic Information
| ChEMBL ID | CHEMBL3775470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYOLWRIHGCZZGE-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.52
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.64 | 6.64 | 227.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 5 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... | 26851505 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... | 26851505 |
| MCF7 | IC50 | = | 62.0 | nM | 7.21 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 26851505 |
| K562 | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity against human K562 cells assessed as reduction in cell viability af... | 26851505 |
| NON-PROTEIN TARGET | IC50 | = | 227.0 | nM | 6.64 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 26851505 |
| NON-PROTEIN TARGET | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human G361 cells assessed as reduction in cell viability af... | 26851505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26851505 | 10.1016/j.ejmech.2016.01.011 | NON-PROTEIN TARGET | 2 |
| 26851505 | 10.1016/j.ejmech.2016.01.011 | MCF7 | 1 |
| 26851505 | 10.1016/j.ejmech.2016.01.011 | K562 | 1 |
| 26851505 | 10.1016/j.ejmech.2016.01.011 | Cyclin-dependent kinase 5 | 1 |
| 26851505 | 10.1016/j.ejmech.2016.01.011 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine