Compound Detail
CHEMBL1093756
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL1093756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYFZFNBZWUNCQS-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
6.32
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.46 | 6.875 | 35.0 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 5.0 | nM | 8.3 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 35.0 | nM | 7.46 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 20199087 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 36.0 | nM | 7.44 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Mitogen-activated protein kinase 12 | IC50 | = | 67.0 | nM | 7.17 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 510.0 | nM | 6.29 | Inhibition of human BRAF V600E mutant expressed in baculovirus system | 20199087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20199087 | 10.1021/jm900607f | Serine/threonine-protein kinase B-raf | 2 |
| 20199087 | 10.1021/jm900607f | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine