Compound Detail
CHEMBL4879113
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N[C@@H]1CCCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4879113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSOGCPCCVIPBIK-HSZRJFAPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.17
ALogP
6
HBA
1
HBD
89.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.57 | 7.57 | 26.7 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 5.51 | 5.51 | 3096.0 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 5.49 | 5.49 | 3252.0 | 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 | = | 26.7 | nM | 7.57 | Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 ... | 33971490 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 ... | 33971490 |
| TMD8 | IC50 | = | 3096.0 | nM | 5.51 | Antiproliferative activity against human TMD8 cells assessed as reduction in cel... | 33971490 |
| DOHH-2 | IC50 | = | 3252.0 | nM | 5.49 | Antiproliferative activity against human DOHH-2 cells assessed as reduction in c... | 33971490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33971490 | 10.1016/j.bmc.2021.116186 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 33971490 | 10.1016/j.bmc.2021.116186 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 33971490 | 10.1016/j.bmc.2021.116186 | TMD8 | 1 |
| 33971490 | 10.1016/j.bmc.2021.116186 | DOHH-2 | 1 |
Data from ChEMBL 36 via Core Engine