Compound Detail
CHEMBL4864827
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O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCC(N2CCOCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4864827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIWGILRASQNZHL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
5.15
ALogP
6
HBA
0
HBD
63.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 5.37 | 5.37 | 4261.0 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 5.12 | 5.12 | 7546.0 | 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 | = | 3.2 | nM | 8.49 | Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 ... | 33971490 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 ... | 33971490 |
| TMD8 | IC50 | = | 4261.0 | nM | 5.37 | Antiproliferative activity against human TMD8 cells assessed as reduction in cel... | 33971490 |
| DOHH-2 | IC50 | = | 7546.0 | nM | 5.12 | 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 | 2 |
| 33971490 | 10.1016/j.bmc.2021.116186 | MAP kinase-interacting serine/threonine-protein kinase 2 | 2 |
| 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