Compound Detail
CHEMBL2349191
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Basic Information
| ChEMBL ID | CHEMBL2349191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNGBFCDSTYVCFL-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
2.14
ALogP
9
HBA
3
HBD
100.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.56 | 4.56 | 27500.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... | 22770608 |
| MCF7 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... | 22770608 |
| K562 | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against human K562 cells assessed as reduction in number of viable ... | 22770608 |
| G-361 | IC50 | = | 18900.0 | nM | 4.72 | Cytotoxicity against human G361 cells assessed as reduction in number of viable ... | 22770608 |
| HCT-116 | IC50 | = | 22500.0 | nM | 4.65 | Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... | 22770608 |
| CCRF-CEM | IC50 | = | 27500.0 | nM | 4.56 | Cytotoxicity against human CEM cells assessed as reduction in number of viable c... | 22770608 |
| HOS | IC50 | = | 30600.0 | nM | 4.51 | Cytotoxicity against human HOS cells assessed as reduction in number of viable c... | 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