Compound Detail
CHEMBL578061
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Basic Information
| ChEMBL ID | CHEMBL578061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKFFFOLFBJUEFN-UHFFFAOYSA-N |
31
Targets
39
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
3.96
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 23 meas. best 7.0
IC50 12 meas. best 6.37
EC50 4 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Tyrosine-protein kinase Blk CHEMBL2250 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.37 | 6.37 | 423.0 | 2 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.09 | 5.9 | 804.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| Plasmodium yoelii CHEMBL612889 | IC50 | 5.83 | 5.83 | 1476.0 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.6 | 5.6 | 2530.0 | 1 |
| MAP/microtubule affinity-regulating kinase 3 CHEMBL5600 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Serine/threonine-protein kinase MARK2 CHEMBL3831 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.14 | 5.14 | 7270.0 | 1 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | Ki | 4.9 | 4.9 | 12589.2 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 4.8 | 4.8 | 15848.9 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | Ki | 4.8 | 4.8 | 15848.9 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 4.8 | 4.8 | 15848.9 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 4.7 | 4.7 | 19952.6 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 4.7 | 4.7 | 19952.6 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.66 | 4.66 | 21840.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.65 | 4.65 | 22180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.35 | 33650.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 4.46 | 4.42 | 35010.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | ADMET | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22803810 | 10.1021/jm300334d | Aurora kinase A | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma brucei brucei | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma brucei rhodesiense | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Human immunodeficiency virus 1 | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma cruzi | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Leishmania infantum | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine