Compound Detail
CHEMBL3986079
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CN1C(=O)[C@H]2CCC[C@H]2N(C2CCCC2)c2nc(Nc3ccc(C(N)=O)cc3)ncc21
Basic Information
| ChEMBL ID | CHEMBL3986079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJDBYVPTQWPRPA-ZWKOTPCHSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.21
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.75
IC50 1 meas. best 5.38
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Mitogen-activated protein kinase 7 CHEMBL5332 | Kd | 6.5 | 6.5 | 320.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.5 | 6.5 | 320.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Ki | 5.7 | 5.7 | 2015.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | Kd | = | 18.0 | nM | 7.75 | In Vitro Plk1Binding Assay: In vitro Plk1 binding assay: Ambit Kd values in nano... | - |
| Mitogen-activated protein kinase 7 | Kd | = | 320.0 | nM | 6.5 | In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd va... | - |
| Unchecked | Kd | = | 320.0 | nM | 6.5 | In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd va... | - |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Ki | = | 2015.0 | nM | 5.7 | Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regener... | 30095246 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regener... | 30095246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30095246 | 10.1021/acs.jmedchem.7b01847 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 6 |
| 30095246 | 10.1021/acs.jmedchem.7b01847 | Serine/threonine-protein kinase 17A | 1 |
| 30095246 | 10.1021/acs.jmedchem.7b01847 | Serine/threonine-protein kinase 17B | 1 |
| 30095246 | 10.1021/acs.jmedchem.7b01847 | Mitogen-activated protein kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine