Compound Detail
CHEMBL1778131
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Basic Information
| ChEMBL ID | CHEMBL1778131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTJQJGKMRLQBJP-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
170.2
MW (Da)
2.33
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.85
Ki 2 meas. best 3.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Menin CHEMBL1615381 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 3.44 | 3.44 | 363000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 3.29 | 3.17 | 510000.0 | 2 |
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 | = | 14000.0 | nM | 4.85 | Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e... | 31910010 |
| Menin | IC50 | = | 50000.0 | nM | 4.3 | Fluorescence Polarization Assay: Assays effective in monitoring the inhibition o... | - |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 363000.0 | nM | 3.44 | Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide a... | 34600239 |
| Unchecked | Ki | = | 510000.0 | nM | 3.29 | Competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherichia ... | 21536436 |
| Unchecked | Ki | = | 900000.0 | nM | 3.05 | Un-competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherich... | 21536436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21536436 | 10.1016/j.bmcl.2011.04.027 | Unchecked | 2 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 34600239 | 10.1016/j.bmc.2021.116437 | Tyrosine-protein kinase receptor UFO | 1 |
Data from ChEMBL 36 via Core Engine