Compound Detail
CHEMBL3936680
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Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)CO)CC1
Basic Information
| ChEMBL ID | CHEMBL3936680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTVOJVSTJPPTQA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.0
MW (Da)
5.09
ALogP
8
HBA
1
HBD
106.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
EC50 1 meas. best 4.3
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 | 8.15 | 8.15 | 7.1 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.15 | 8.15 | 7.1 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| Fu | 0.05 | - | Homo sapiens |
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 | = | 7.1 | nM | 8.15 | 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 | = | 7.1 | nM | 8.15 | Radioactive Binding Assay: The radioactive filter binding assay is standardized ... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 7.1 | nM | 8.15 | TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... | - |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP3A4 (unknown origin) | 35195996 |
| Unchecked | EC50 | = | 50000.0 | nM | 4.3 | 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 | ADMET | 3 |
| 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 |
| 35195996 | 10.1021/acs.jmedchem.1c02192 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine