Compound Detail
CHEMBL2392550
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COc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)NC1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL2392550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMBATVPHKFZTAF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
3.41
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.02
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrat... | 23664874 |
| HT-29 | EC50 | = | 95.0 | nM | 7.02 | Antiproliferative activity against human HT-29 cells after 72 hrs by Cell Titer-... | 23664874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23664874 | 10.1016/j.bmcl.2013.02.083 | ADMET | 1 |
| 23664874 | 10.1016/j.bmcl.2013.02.083 | HT-29 | 1 |
| 23664874 | 10.1016/j.bmcl.2013.02.083 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine