Compound Detail
CHEMBL126625
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Basic Information
| ChEMBL ID | CHEMBL126625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPOMQCAGVJQMEO-KPKJPENVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
2.92
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| Serine/threonine-protein kinase 17B CHEMBL3980 | IC50 | 4.88 | 4.88 | 13290.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.07 | 4.07 | 85113.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage migration inhibitory factor | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as su... | 36587420 |
| Serine/threonine-protein kinase 17B | IC50 | = | 13290.0 | nM | 4.88 | Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation ... | 28249207 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 86000.0 | nM | 4.07 | Compound concentration required to reduce HIV-1 Integrase 3'-processing activity... | 9767632 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 85113.8 | nM | 4.07 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36587420 | 10.1016/j.ejmech.2022.115050 | Macrophage migration inhibitory factor | 2 |
| 9767632 | 10.1021/jm9707232 | Human immunodeficiency virus type 1 integrase | 1 |
| 9767632 | 10.1021/jm9707232 | MT4 | 1 |
| 9767632 | 10.1021/jm9707232 | KB | 1 |
| 9767632 | 10.1021/jm9707232 | ADMET | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| 28249207 | 10.1016/j.ejmech.2017.02.048 | Serine/threonine-protein kinase 17B | 1 |
Data from ChEMBL 36 via Core Engine