Compound Detail
CHEMBL521013
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Basic Information
| ChEMBL ID | CHEMBL521013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJIKEFFIRMLEEQ-SNAWJCMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.1
MW (Da)
6.50
ALogP
7
HBA
1
HBD
69.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 25.0 | nM | 7.6 | Antiproliferative activity against human LoVo cells by SRB assay | 18815050 |
| BXPC-3 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human BxPC3 cells by SRB assay | 18815050 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of MEK1 by raf/MEK1/MAPK coupled 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