Compound Detail
CHEMBL2392552
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COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL2392552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFRNFMQDZRWAQB-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.17
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.5
IC50 1 meas. best 7.92
Kd 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | Kd | 9.24 | 9.24 | 0.6 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | Kd | = | 0.57 | nM | 9.24 | In Vitro Plk1Binding Assay: In vitro Plk1 binding assay: Ambit Kd values in nano... | - |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrat... | 23664874 |
| HT-29 | EC50 | = | 32.0 | nM | 7.5 | 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