Compound Detail
CHEMBL5561300
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CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5561300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFYSHFWLDDXPKM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.11
ALogP
6
HBA
0
HBD
84.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Eukaryotic translation initiation factor 4E CHEMBL4848 | IC50 | 7.15 | 7.15 | 71.5 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.283 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 1.222 | 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 1 | IC50 | = | 5.8 | nM | 8.24 | Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... | 38564512 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... | 38564512 |
| Eukaryotic translation initiation factor 4E | IC50 | = | 71.5 | nM | 7.15 | Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... | 38564512 |
| DOHH-2 | IC50 | = | 700.0 | nM | 6.16 | 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