Compound Detail
CHEMBL2376680
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Basic Information
| ChEMBL ID | CHEMBL2376680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRNOTIHGAGYROS-LBPRGKRZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.3
MW (Da)
2.46
ALogP
5
HBA
3
HBD
127.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.52 | 5.52 | 3040.0 | 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 | = | 73.0 | nM | 7.14 | Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay | 23474388 |
| A-375 | IC50 | = | 172.0 | nM | 6.76 | Antiproliferative activity against human A375 cells expressing BRAF V600E mutant... | 23474388 |
| HCT-116 | IC50 | = | 3040.0 | nM | 5.52 | Antiproliferative activity against human HCT116 cells expressing KRAS G13D mutan... | 23474388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23474388 | 10.1016/j.bmcl.2013.02.028 | HCT-116 | 1 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | A-375 | 1 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine