Compound Detail
CHEMBL3770443
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CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3770443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBCMHWUFWQFPLV-VVOJOOEHSA-N |
14
Targets
33
Activities
3
Assay Types
9
PK Parameters
20
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
3.22
ALogP
9
HBA
2
HBD
117.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 22 meas. best 8.36
EC50 7 meas. best 6.51
Ki 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 8.43 | 8.43 | 3.7 | 3 |
| Serine/threonine-protein kinase SIK2 CHEMBL5699 | IC50 | 8.36 | 8.1533 | 4.4 | 3 |
| Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Serine/threonine-protein kinase PAK 2 CHEMBL4487 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
| Serine/threonine-protein kinase PAK 2 CHEMBL4487 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Serine/threonine-protein kinase 26 CHEMBL5941 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
| Serine/threonine-protein kinase SIK1 CHEMBL6082 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Serine/threonine-protein kinase 25 CHEMBL5552 | IC50 | 7.47 | 7.47 | 34.0 | 2 |
| Serine/threonine-protein kinase 24 CHEMBL5082 | IC50 | 7.37 | 7.37 | 43.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.28 | 7.28 | 52.0 | 2 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 7.16 | 7.16 | 69.0 | 2 |
| Serine/threonine-protein kinase PAK 1/PAK 2 CHEMBL3885636 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Serine/threonine-protein kinase SIK2 CHEMBL5699 | EC50 | 6.51 | 6.51 | 309.0 | 1 |
| Serine/threonine-protein kinase 24 CHEMBL5082 | EC50 | 5.77 | 5.77 | 1700.0 | 2 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 5.55 | 5.55 | 2836.0 | 1 |
| Serine/threonine-protein kinase 3 CHEMBL4708 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Serine/threonine-protein kinase 26 CHEMBL5941 | EC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Serine/threonine-protein kinase SIK3 CHEMBL6149 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Serine/threonine-protein kinase 4 CHEMBL4598 | EC50 | 4.52 | 4.52 | 30400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14789.1 | ng.hr.mL-1 | Mus musculus |
| CL | 11.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 24.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 3.4 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 55000.0 | nM | Mus musculus |
| F | 80.0 | % | Mus musculus |
| F | 72.0 | % | Macaca fascicularis |
| Fu | 0.003 | - | Mus musculus |
| T1/2 | 0.8833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine