Compound Detail
CHEMBL2392554
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CC[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2392554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEIJYXMTALGXJH-GDLZYMKVSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
3.90
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.3
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.65 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrat... | 23664874 |
| HT-29 | EC50 | = | 5.0 | nM | 8.3 | 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 | Serine/threonine-protein kinase PLK1 | 2 |
| 23664874 | 10.1016/j.bmcl.2013.02.083 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine