Compound Detail
CHEMBL538798
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Basic Information
| ChEMBL ID | CHEMBL538798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJTUORMLOPXPBY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL596674 |
| Active Moiety | CHEMBL596674 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
331.5
MW (Da)
5.32
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.1 | 5.05 | 7943.3 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of Epidermal growth factor receptor | 10741557 |
| 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 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 39810.72 | nM | 4.4 | Inhibition of Janus kinase 1 | 10741557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 4 |
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 2 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 2 |
| 10741557 | 10.1016/s0960-894x(00)00051-2 | Tyrosine-protein kinase JAK3 | 1 |
| 10741557 | 10.1016/s0960-894x(00)00051-2 | Epidermal growth factor receptor | 1 |
| 10741557 | 10.1016/s0960-894x(00)00051-2 | Tyrosine-protein kinase JAK1 | 1 |
| 10741557 | 10.1016/s0960-894x(00)00051-2 | Tyrosine-protein kinase Lck | 1 |
| 10741557 | 10.1016/s0960-894x(00)00051-2 | Cyclin-dependent kinase 4 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| 38157838 | 10.1016/j.bmc.2023.117561 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine