Compound Detail
CHEMBL2403089
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Basic Information
| ChEMBL ID | CHEMBL2403089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEBJEAILSHGBPV-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
5.00
ALogP
8
HBA
3
HBD
101.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.32 | 6.32 | 478.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.83 | 4.83 | 14750.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.82 | 4.82 | 15263.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.78 | 4.78 | 16660.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.77 | 4.77 | 16847.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.76 | 4.76 | 17380.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.67 | 4.67 | 21410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 478.0 | nM | 6.32 | Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... | 23829517 |
| HeLa | IC50 | = | 14750.0 | nM | 4.83 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... | 23829517 |
| MCF7 | IC50 | = | 15263.0 | nM | 4.82 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 23829517 |
| HCT-116 | IC50 | = | 16660.0 | nM | 4.78 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 23829517 |
| K562 | IC50 | = | 16847.0 | nM | 4.77 | Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... | 23829517 |
| G-361 | IC50 | = | 17380.0 | nM | 4.76 | Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... | 23829517 |
| HOS | IC50 | = | 21410.0 | nM | 4.67 | Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... | 23829517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23829517 | 10.1021/jm4006884 | HeLa | 1 |
| 23829517 | 10.1021/jm4006884 | HCT-116 | 1 |
| 23829517 | 10.1021/jm4006884 | HOS | 1 |
| 23829517 | 10.1021/jm4006884 | G-361 | 1 |
| 23829517 | 10.1021/jm4006884 | MCF7 | 1 |
| 23829517 | 10.1021/jm4006884 | K562 | 1 |
| 23829517 | 10.1021/jm4006884 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 23829517 | 10.1021/jm4006884 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine