Compound Detail
CHEMBL524111
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COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCN1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL524111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXUNOFVLABNPNZ-GQCTYLIASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
574.1
MW (Da)
6.05
ALogP
9
HBA
1
HBD
82.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 8.15 | 8.15 | 7.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of MEK1 by raf/MEK1/MAPK coupled assay | 18815050 |
| LoVo | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against human LoVo cells by SRB assay | 18815050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18815050 | 10.1016/j.bmc.2008.09.009 | Mus musculus | 2 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | LoVo | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | BXPC-3 | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine