Compound Detail
CHEMBL1099029
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Basic Information
| ChEMBL ID | CHEMBL1099029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLHIZGBMMCWBDS-GRMZDKMOSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.2
MW (Da)
3.96
ALogP
4
HBA
3
HBD
73.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.96 | 7.96 | 11.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 5.59 | 5.59 | 2570.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6140.0 | 1 |
| KB CHEMBL398 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 11.1 | nM | 7.96 | Inhibition of CDK2/cyclin E | 20361800 |
| NON-PROTEIN TARGET | IC50 | = | 1860.0 | nM | 5.73 | Antiproliferative activity against human HT116 cells after 3 days by SRB assay | 20361800 |
| SNU-638 | IC50 | = | 2570.0 | nM | 5.59 | Antiproliferative activity against human SNU638 cells after 3 days by SRB assay | 20361800 |
| MCF7 | IC50 | = | 6140.0 | nM | 5.21 | Antiproliferative activity against human MCF7 cells after 3 days by SRB assay | 20361800 |
| KB | IC50 | = | 11900.0 | nM | 4.92 | Antiproliferative activity against human KB cells after 3 days by SRB assay | 20361800 |
| HT-1080 | IC50 | = | 12200.0 | nM | 4.91 | Antiproliferative activity against human HT1080 cells after 3 days by SRB assay | 20361800 |
| K562 | IC50 | = | 17200.0 | nM | 4.76 | Antiproliferative activity against human K562 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