Compound Detail
CHEMBL1778132
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Basic Information
| ChEMBL ID | CHEMBL1778132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPBZIITFQHIDI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
193.6
MW (Da)
2.31
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.7
Ki 1 meas. best 2.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 3.2 | 3.2 | 628000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 2.92 | 2.92 | 1200000.0 | 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 | = | 20000.0 | nM | 4.7 | Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e... | 31910010 |
| Unchecked | IC50 | = | 628000.0 | nM | 3.2 | Inhibition of DNA gyrase B (unknown origin) | 27739691 |
| Unchecked | Ki | = | 1200000.0 | nM | 2.92 | 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 |
| 27739691 | 10.1021/acs.jmedchem.6b01123 | Unchecked | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine