Compound Detail
CHEMBL1090979
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL1090979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIFZZVZROIFPKB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
6.64
ALogP
7
HBA
3
HBD
118.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.58 | 6.61 | 26.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 43320.0 | nM | Mus musculus |
| F | 43.0 | % | Mus musculus |
| T1/2 | 8.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.0 | nM | 9.0 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Tyrosine-protein kinase HCK | IC50 | = | 2.0 | nM | 8.7 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 4.0 | nM | 8.4 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Mitogen-activated protein kinase 12 | IC50 | = | 24.0 | nM | 7.62 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 26.0 | nM | 7.58 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 20199087 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of human BRAF V600E mutant expressed in baculovirus system | 20199087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20199087 | 10.1021/jm900607f | Mus musculus | 4 |
| 20199087 | 10.1021/jm900607f | Serine/threonine-protein kinase B-raf | 2 |
| 20199087 | 10.1021/jm900607f | NON-PROTEIN TARGET | 1 |
| 20199087 | 10.1021/jm900607f | Liver microsomes | 1 |
| 20199087 | 10.1021/jm900607f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine