Compound Detail
CHEMBL2347586
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Basic Information
| ChEMBL ID | CHEMBL2347586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAGRCCFEASGFDM-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
2.44
ALogP
8
HBA
2
HBD
80.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
| HOS CHEMBL614736 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 890.0 | nM | 6.05 | Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... | 22770608 |
| MCF7 | IC50 | = | 3530.0 | nM | 5.45 | Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... | 22770608 |
| HOS | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HOS cells assessed as reduction in number of viable c... | 22770608 |
| K562 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human K562 cells assessed as reduction in number of viable ... | 22770608 |
| G-361 | IC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against human G361 cells assessed as reduction in number of viable ... | 22770608 |
| CCRF-CEM | IC50 | = | 10800.0 | nM | 4.97 | Cytotoxicity against human CEM cells assessed as reduction in number of viable c... | 22770608 |
| HCT-116 | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... | 22770608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770608 | 10.1016/j.ejmech.2012.06.036 | HOS | 1 |
| 22770608 | 10.1016/j.ejmech.2012.06.036 | G-361 | 1 |
| 22770608 | 10.1016/j.ejmech.2012.06.036 | CCRF-CEM | 1 |
| 22770608 | 10.1016/j.ejmech.2012.06.036 | HCT-116 | 1 |
| 22770608 | 10.1016/j.ejmech.2012.06.036 | MCF7 | 1 |
| 22770608 | 10.1016/j.ejmech.2012.06.036 | K562 | 1 |
| 22770608 | 10.1016/j.ejmech.2012.06.036 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine