Compound Detail
CHEMBL498190
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Cc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
Basic Information
| ChEMBL ID | CHEMBL498190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDGVHPMRIRMMNM-KRWDZBQOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.0
MW (Da)
4.60
ALogP
6
HBA
3
HBD
92.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.04
IC50 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of Plk1 | 18793847 |
| HCT-116 | EC50 | = | 9200.0 | nM | 5.04 | Effect on cell cycle progression in human HCT116 cells assessed as mitotic arres... | 18793847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18793847 | 10.1016/j.bmcl.2008.08.095 | Serine/threonine-protein kinase PLK1 | 1 |
| 18793847 | 10.1016/j.bmcl.2008.08.095 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine