Compound Detail
CHEMBL3695572
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COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cn1
Basic Information
| ChEMBL ID | CHEMBL3695572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAKIGHBHPHZCJC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
5.74
ALogP
9
HBA
3
HBD
141.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK | IC50 | = | 5.0 | nM | 8.3 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 7.0 | nM | 8.15 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 16.0 | nM | 7.8 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
| Mitogen-activated protein kinase 12 | IC50 | = | 126.0 | nM | 6.9 | Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... | - |
Data from ChEMBL 36 via Core Engine