Compound Detail
CHEMBL100670
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Basic Information
| ChEMBL ID | CHEMBL100670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATGNBOMVABHJMU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 65000.0 | nM | 4.19 | Inhibitory concentration against Cyclin dependent kinase 1. | 12941319 |
| MCF7 | IC50 | = | 65000.0 | nM | 4.19 | Cytotoxic property against MCF-7 cell line was determined | 12941319 |
| K562 | IC50 | = | 74000.0 | nM | 4.13 | Cytotoxic property against K562 cell line was determined | 12941319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941319 | 10.1016/s0960-894x(03)00632-2 | Cyclin-dependent kinase 1 | 1 |
| 12941319 | 10.1016/s0960-894x(03)00632-2 | MCF7 | 1 |
| 12941319 | 10.1016/s0960-894x(03)00632-2 | K562 | 1 |
Data from ChEMBL 36 via Core Engine