Compound Detail
CHEMBL3951042
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Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n([C@H]5CCN(C(=O)CO)C[C@@H]5F)c34)c(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL3951042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDABNJSZKPTQLB-OZXSUGGESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.0
MW (Da)
5.35
ALogP
8
HBA
1
HBD
106.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.33
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.33 | 8.33 | 4.7 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | IC50 | = | 4.7 | nM | 8.33 | Cascade Assay: A BRAF-MEK-ERK cascade assay is used to evaluate the effects of t... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 4.7 | nM | 8.33 | Radioactive Binding Assay: The radioactive filter binding assay is standardized ... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 4.7 | nM | 8.33 | TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... | - |
| Cytochrome P450 3A4 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP3A4 (unknown origin) | 35195996 |
| Unchecked | EC50 | = | 7000.0 | nM | 5.16 | Inhibition of ERK phosphorylation in human A-375 cells incubated for 3 hrs by DE... | 35195996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195996 | 10.1021/acs.jmedchem.1c02192 | Unchecked | 1 |
| 35195996 | 10.1021/acs.jmedchem.1c02192 | No relevant target | 1 |
| 35195996 | 10.1021/acs.jmedchem.1c02192 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine