Compound Detail
CHEMBL249089
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Basic Information
| ChEMBL ID | CHEMBL249089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEHJIACZUFWBTK-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
416.3
MW (Da)
2.43
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
EC50 1 meas. best 7.13
Ki 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.13 | 7.13 | 74.0 | 1 |
| Myosin light chain kinase, smooth muscle CHEMBL2428 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.1 | 5.05 | 7943.3 | 2 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 74.0 | nM | 7.13 | Induction of neurite growth in rat hippocampal neurons incubated for 48 hrs by h... | 31518122 |
| Myosin light chain kinase, smooth muscle | Ki | = | 300.0 | nM | 6.52 | Inhibition of MLCK by HTRF assay | 21130659 |
| Plasmodium falciparum | IC50 | = | 7943.28 | nM | 5.1 | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... | 19734910 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... | 19734910 |
| Rho-associated protein kinase 1 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of ROCK1 assessed as ATP cunsumption | 20434334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 17588749 | 10.1016/j.bmcl.2007.06.032 | Protein kinase Pfmrk | 1 |
| 17360676 | 10.1073/pnas.0611681104 | Dengue virus | 1 |
| 20434334 | 10.1016/j.bmcl.2010.04.020 | Rho-associated protein kinase 1 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 21130659 | 10.1016/j.bmc.2010.11.007 | Myosin light chain kinase, smooth muscle | 1 |
| 31518122 | 10.1021/acs.jmedchem.9b00863 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine