Compound Detail
CHEMBL3648680
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1
Basic Information
| ChEMBL ID | CHEMBL3648680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHXVGMQFCYBLTL-ZWNOBZJWSA-N |
12
Targets
18
Activities
2
Assay Types
22
PK Parameters
20
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
2.92
ALogP
8
HBA
3
HBD
115.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 7.52
Ki 5 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 10.52 | 10.46 | 0.0 | 2 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.52 | 7.34 | 30.0 | 2 |
| Dopamine receptor CHEMBL2096905 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.95 | 5.95 | 1120.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 5.6 | 5.455 | 2500.0 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.2 | 5.16 | 6300.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.06 | 5.0 | 8800.0 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 76.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 34.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 54.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 24.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 135.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 34.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 33.0 | % | Rattus norvegicus |
| F | 34.0 | % | Mus musculus |
| F | 11.0 | % | Mus musculus |
| F | 35.0 | % | Macaca fascicularis |
| F | 28.0 | % | Rattus norvegicus |
| F | 60.0 | % | Macaca fascicularis |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine