Compound Detail
CHEMBL3949501
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NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3949501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNBFWWDKYZWYOX-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
27
PK Parameters
13
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
3.27
ALogP
8
HBA
2
HBD
119.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Serine/threonine-protein kinase AKT CHEMBL2111353 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 43.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 417.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 662.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2370.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 82.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 46.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.g-1 | Mus musculus |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 311.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 42.83 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 24.41 | nM | Rattus norvegicus |
| Cmax | 107.03 | nM | Mus musculus |
| Cmax | 306.07 | nM | Mus musculus |
| Cmax | 127.31 | nM | Canis lupus familiaris |
| Cmax | 18.21 | nM | Macaca fascicularis |
| F | 63.0 | % | Mus musculus |
| F | 17.0 | % | Rattus norvegicus |
| F | 65.0 | % | Canis lupus familiaris |
| F | 23.0 | % | Macaca fascicularis |
| Fu | 0.21 | - | Homo sapiens |
| Fu | 0.21 | - | Mus musculus |
| T1/2 | 9.3 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 19.0 | hr | Canis lupus familiaris |
| T1/2 | 4.0 | hr | Macaca fascicularis |
| Vd | 19.31 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 2.0 | nM | 8.7 | P70S6K Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 wel... | - |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of p70S6K (unknown origin) | 34481987 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 14.0 | nM | 7.85 | AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 14.0 | nM | 7.85 | AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125... | - |
| Serine/threonine-protein kinase AKT | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Akt (unknown origin) | 34481987 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17400.0 | nM | 4.76 | Inhibition of human ERG by patch clamp assay | 34481987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34481987 | 10.1016/j.bmcl.2021.128352 | ADMET | 32 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Unchecked | 5 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | MDA-MB-436 | 3 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | No relevant target | 2 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 3A4 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 1A2 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Serine/threonine-protein kinase AKT | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 2B6 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 2C8 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 2C9 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 2C19 | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine