Compound Detail
CHEMBL3798066
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CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL3798066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBAKEHNEEJTUGB-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
2.38
ALogP
7
HBA
3
HBD
116.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK... | 27002243 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | EC50 | = | 50.0 | nM | 7.3 | Inhibition of MNK1/2 in human KMS11-luc cells assessed as inhibition of EIF4E ph... | 27002243 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using ... | 27002243 |
| Cyclin-dependent kinase 1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CDK1 (unknown origin) | 27002243 |
| Cyclin-dependent kinase 2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CDK2 (unknown origin) | 27002243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27002243 | 10.1021/acs.jmedchem.5b01657 | No relevant target | 2 |
| 27002243 | 10.1021/acs.jmedchem.5b01657 | ADMET | 2 |
| 27002243 | 10.1021/acs.jmedchem.5b01657 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 27002243 | 10.1021/acs.jmedchem.5b01657 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 27002243 | 10.1021/acs.jmedchem.5b01657 | Cyclin-dependent kinase 1 | 1 |
| 27002243 | 10.1021/acs.jmedchem.5b01657 | Cyclin-dependent kinase 2 | 1 |
| 27002243 | 10.1021/acs.jmedchem.5b01657 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
Data from ChEMBL 36 via Core Engine