Compound Detail
CHEMBL5562512
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O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCOCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5562512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYHRNXAACBOPCP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.75
ALogP
7
HBA
0
HBD
76.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Eukaryotic translation initiation factor 4E CHEMBL4848 | IC50 | 6.4 | 6.4 | 397.7 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3567 | hr | Homo sapiens |
| T1/2 | 0.7883 | hr | Canis lupus familiaris |
| T1/2 | 0.455 | hr | Rattus norvegicus |
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 | = | 3.1 | nM | 8.51 | Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... | 38564512 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... | 38564512 |
| Eukaryotic translation initiation factor 4E | IC50 | = | 397.7 | nM | 6.4 | Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... | 38564512 |
| DOHH-2 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... | 38564512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38564512 | 10.1021/acs.jmedchem.3c02008 | ADMET | 3 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | Eukaryotic translation initiation factor 4E | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | TMD8 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | DOHH-2 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | HT-29 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | PC-3 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | A549 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | PANC-1 | 1 |
| 38564512 | 10.1021/acs.jmedchem.3c02008 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine