Compound Detail
CHEMBL5939759
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COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n([C@H]3CCN(CC#N)CC3F)c12
Basic Information
| ChEMBL ID | CHEMBL5939759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTKJOUZHAZVXFH-NASUQTAISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
5.40
ALogP
9
HBA
0
HBD
102.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.43 | 8.43 | 3.7 | 2 |
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 | = | 3.7 | nM | 8.43 | Radioactive Binding Assay: The radioactive filter binding assay is standardized ... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 3.7 | nM | 8.43 | TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... | - |
Data from ChEMBL 36 via Core Engine