Compound Detail
CHEMBL3695582
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COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3695582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWIGGHRHBFIADD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
6.33
ALogP
7
HBA
4
HBD
138.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 7.0 | nM | 8.15 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 21.0 | nM | 7.68 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Mitogen-activated protein kinase 12 | IC50 | = | 119.0 | nM | 6.92 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
Data from ChEMBL 36 via Core Engine