Compound Detail
CHEMBL1099039
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Basic Information
| ChEMBL ID | CHEMBL1099039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFHBHZIGOUQHPK-NYOUHLRHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
325.3
MW (Da)
2.80
ALogP
5
HBA
3
HBD
83.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.45 | 5.45 | 3590.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.38 | 5.38 | 4120.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.28 | 5.28 | 5290.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.17 | 5.17 | 6710.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3590.0 | nM | 5.45 | Antiproliferative activity against human HT116 cells after 3 days by SRB assay | 20361800 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 4120.0 | nM | 5.38 | Inhibition of CDK2/cyclin E | 20361800 |
| HT-1080 | IC50 | = | 4840.0 | nM | 5.32 | Antiproliferative activity against human HT1080 cells after 3 days by SRB assay | 20361800 |
| K562 | IC50 | = | 5290.0 | nM | 5.28 | Antiproliferative activity against human K562 cells after 3 days by SRB assay | 20361800 |
| A549 | IC50 | = | 6710.0 | nM | 5.17 | Antiproliferative activity against human A549 cells after 3 days by SRB assay | 20361800 |
| SNU-638 | IC50 | = | 13600.0 | nM | 4.87 | Antiproliferative activity against human SNU638 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