Compound Detail
CHEMBL593700
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Basic Information
| ChEMBL ID | CHEMBL593700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEQMSDWXEPGFEX-YPKPFQOOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
2.57
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human NCI/ADR cells after 72 hrs by imaging a... | 19665384 |
| Caco-2 | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human Caco-2 cells after 72 hrs by imaging an... | 19665384 |
| HCT-116 | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human HCT116 cells after 72 hrs by imaging an... | 19665384 |
| PC-3 | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against human PC3 cells after 72 hrs by imaging analy... | 19665384 |
| Glycogen synthase kinase-3 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of porcine brain GSK3alpha/beta assessed as [gamma-33P]ATP incorporat... | 19665384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19665384 | 10.1016/j.bmc.2009.07.051 | Unchecked | 2 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | Glycogen synthase kinase-3 | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | NON-PROTEIN TARGET | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | Caco-2 | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | HCT-116 | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | PC-3 | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | Huh-7 | 1 |
| 19665384 | 10.1016/j.bmc.2009.07.051 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine