Compound Detail
CHEMBL102374
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COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL102374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWEMYLDZYHMVFF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.1
MW (Da)
6.11
ALogP
10
HBA
1
HBD
97.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.47 | 6.47 | 342.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against Mitogen activated protein kinase kinase kinase ... | 12941327 |
| LoVo | IC50 | = | 342.0 | nM | 6.47 | Inhibitory concentration against LoVo cell proliferation, was determined using C... | 12941327 |
| Caco-2 | IC50 | = | 900.0 | nM | 6.05 | Inhibitory concentration against CaCo cell proliferation, was determined using C... | 12941327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941327 | 10.1016/s0960-894x(03)00640-1 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 12941327 | 10.1016/s0960-894x(03)00640-1 | LoVo | 1 |
| 12941327 | 10.1016/s0960-894x(03)00640-1 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine