Compound Detail
CHEMBL111971
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Basic Information
| ChEMBL ID | CHEMBL111971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGEPZWHTTXFKLM-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.52
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B | 12392733 |
| MCF7 | IC50 | = | 12700.0 | nM | 4.9 | In vitro cytotoxic effect on MCF-7 cancer cell line | 12392733 |
| CCRF-CEM | IC50 | = | 18200.0 | nM | 4.74 | In vitro cytotoxic effect on CEM cancer cell line | 12392733 |
| G-361 | IC50 | = | 23000.0 | nM | 4.64 | In vitro cytotoxic effect on G361 cancer cell line | 12392733 |
| HOS | IC50 | = | 26000.0 | nM | 4.58 | In vitro cytotoxic effect on HOS cancer cell line | 12392733 |
| K562 | IC50 | = | 57000.0 | nM | 4.24 | In vitro cytotoxic effect on K562 cancer cell line | 12392733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25937014 | 10.1016/j.bmcl.2015.04.030 | Unchecked | 2 |
| 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 |
| 25937014 | 10.1016/j.bmcl.2015.04.030 | BJ | 1 |
Data from ChEMBL 36 via Core Engine