Compound Detail
CHEMBL3695569
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COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL3695569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVUUHIYJPTWYNX-UHFFFAOYSA-N |
8
Targets
51
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
7.05
ALogP
7
HBA
3
HBD
119.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 32 meas. best 8.52
Kd 19 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 9.0 | 9.0 | 1.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 9.0 | 8.31 | 1.0 | 2 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Kd | 8.4 | 8.4 | 4.0 | 3 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.3 | 8.3 | 5.0 | 6 |
| Tyrosine-protein kinase HCK CHEMBL3234 | Kd | 8.3 | 8.3 | 5.0 | 2 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | Kd | 8.3 | 8.3 | 5.0 | 3 |
| Tyrosine-protein kinase SYK CHEMBL2599 | Kd | 8.05 | 8.05 | 9.0 | 3 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.92 | 7.92 | 12.0 | 7 |
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.38 | 7.38 | 42.0 | 5 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 7.35 | 7.35 | 45.0 | 6 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | Kd | 6.75 | 6.75 | 180.0 | 3 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 6.46 | 6.46 | 344.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine