Compound Detail
CHEMBL1086701
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1086701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCHKXKJBIKNINP-UULHFOEUSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
2.87
ALogP
6
HBA
3
HBD
116.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| K562 CHEMBL385 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| KB CHEMBL398 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 8.68 | nM | 8.06 | Inhibition of CDK2/cyclin E | 20361800 |
| K562 | IC50 | = | 810.0 | nM | 6.09 | Antiproliferative activity against human K562 cells after 3 days by SRB assay | 20361800 |
| SNU-638 | IC50 | = | 1060.0 | nM | 5.97 | Antiproliferative activity against human SNU638 cells after 3 days by SRB assay | 20361800 |
| MCF7 | IC50 | = | 1060.0 | nM | 5.97 | Antiproliferative activity against human MCF7 cells after 3 days by SRB assay | 20361800 |
| NON-PROTEIN TARGET | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferative activity against human HT116 cells after 3 days by SRB assay | 20361800 |
| KB | IC50 | = | 2110.0 | nM | 5.68 | Antiproliferative activity against human KB cells after 3 days by SRB assay | 20361800 |
| HT-1080 | IC50 | = | 3920.0 | nM | 5.41 | 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 | 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