Compound Detail
CHEMBL2403095
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Basic Information
| ChEMBL ID | CHEMBL2403095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPWWJCNJBUUFOQ-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.89
ALogP
9
HBA
3
HBD
119.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HOS CHEMBL614736 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... | 23829517 |
| HeLa | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... | 23829517 |
| HOS | IC50 | = | 24.0 | nM | 7.62 | Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... | 23829517 |
| MCF7 | IC50 | = | 32.0 | nM | 7.5 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 23829517 |
| HCT-116 | IC50 | = | 46.0 | nM | 7.34 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 23829517 |
| K562 | IC50 | = | 56.0 | nM | 7.25 | Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... | 23829517 |
| Cyclin-dependent kinase 1 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of human recombinant CDK1 | 23829517 |
| G-361 | IC50 | = | 97.0 | nM | 7.01 | Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... | 23829517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23829517 | 10.1021/jm4006884 | G-361 | 9 |
| 23829517 | 10.1021/jm4006884 | Cyclin-dependent kinase 2/cyclin E1 | 2 |
| 23829517 | 10.1021/jm4006884 | Cyclin-dependent kinase 9 | 1 |
| 23829517 | 10.1021/jm4006884 | CDK2/CDK4 | 1 |
| 23829517 | 10.1021/jm4006884 | HeLa | 1 |
| 23829517 | 10.1021/jm4006884 | HCT-116 | 1 |
| 23829517 | 10.1021/jm4006884 | HOS | 1 |
| 23829517 | 10.1021/jm4006884 | MCF7 | 1 |
| 23829517 | 10.1021/jm4006884 | K562 | 1 |
| 23829517 | 10.1021/jm4006884 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine