Compound Detail
CHEMBL440517
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Basic Information
| ChEMBL ID | CHEMBL440517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKTQIZMNIGSJKP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
2.91
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B | 12392733 |
| MCF7 | IC50 | = | 7800.0 | nM | 5.11 | In vitro cytotoxic effect on MCF-7 cancer cell line | 12392733 |
| CCRF-CEM | IC50 | = | 11000.0 | nM | 4.96 | In vitro cytotoxic effect on CEM cancer cell line | 12392733 |
| G-361 | IC50 | = | 11100.0 | nM | 4.96 | In vitro cytotoxic effect on G361 cancer cell line | 12392733 |
| HOS | IC50 | = | 13000.0 | nM | 4.89 | In vitro cytotoxic effect on HOS cancer cell line | 12392733 |
| K562 | IC50 | = | 24000.0 | nM | 4.62 | In vitro cytotoxic effect on K562 cancer cell line | 12392733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12392733 | 10.1016/s0960-894x(02)00693-5 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | MCF7 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | K562 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | CCRF-CEM | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | HOS | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | G-361 | 1 |
Data from ChEMBL 36 via Core Engine