Compound Detail
CHEMBL3717584
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COc1ccc(/C=C/C(=O)N[C@@H](COCc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3717584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTTLBTOARINAOQ-JRWLLCEYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.32
ALogP
5
HBA
2
HBD
85.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TAO3 CHEMBL5701 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Serine/threonine-protein kinase TAO1 CHEMBL5261 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TAO3 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovir... | - |
| Serine/threonine-protein kinase TAO1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in bacu... | - |
Data from ChEMBL 36 via Core Engine