Compound Detail
CHEMBL1087740
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Basic Information
| ChEMBL ID | CHEMBL1087740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDEKPBNFQHLCJX-BXUILLGGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
391.3
MW (Da)
3.56
ALogP
6
HBA
3
HBD
92.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.06 | 5.06 | 8620.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| KB CHEMBL398 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 8620.0 | nM | 5.06 | Inhibition of CDK2/cyclin E | 20361800 |
| MCF7 | IC50 | = | 13200.0 | nM | 4.88 | Antiproliferative activity against human MCF7 cells after 3 days by SRB assay | 20361800 |
| KB | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human KB cells after 3 days by SRB assay | 20361800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20361800 | 10.1021/jm100080z | Cyclin-dependent kinase 2/cyclin E1 | 2 |
| 20361800 | 10.1021/jm100080z | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 20361800 | 10.1021/jm100080z | A549 | 1 |
| 20361800 | 10.1021/jm100080z | HT-1080 | 1 |
| 20361800 | 10.1021/jm100080z | NON-PROTEIN TARGET | 1 |
| 20361800 | 10.1021/jm100080z | K562 | 1 |
| 20361800 | 10.1021/jm100080z | SNU-638 | 1 |
| 20361800 | 10.1021/jm100080z | KB | 1 |
| 20361800 | 10.1021/jm100080z | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine