Compound Detail
CHEMBL1086951
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Basic Information
| ChEMBL ID | CHEMBL1086951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAIDAJYANQRPAK-UDKSZPIESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
395.7
MW (Da)
4.21
ALogP
5
HBA
3
HBD
83.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.12 | 7.12 | 76.2 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
| KB CHEMBL398 | IC50 | 5.55 | 5.55 | 2830.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.37 | 5.37 | 4230.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 76.2 | nM | 7.12 | Inhibition of CDK2/cyclin E | 20361800 |
| SNU-638 | IC50 | = | 2710.0 | nM | 5.57 | Antiproliferative activity against human SNU638 cells after 3 days by SRB assay | 20361800 |
| KB | IC50 | = | 2830.0 | nM | 5.55 | Antiproliferative activity against human KB cells after 3 days by SRB assay | 20361800 |
| NON-PROTEIN TARGET | IC50 | = | 3790.0 | nM | 5.42 | Antiproliferative activity against human HT116 cells after 3 days by SRB assay | 20361800 |
| MCF7 | IC50 | = | 4230.0 | nM | 5.37 | Antiproliferative activity against human MCF7 cells after 3 days by SRB assay | 20361800 |
| HT-1080 | IC50 | = | 17700.0 | nM | 4.75 | Antiproliferative activity against human HT1080 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 | Unchecked | 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