Compound Detail
CHEMBL3908956
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Basic Information
| ChEMBL ID | CHEMBL3908956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKERXIMXKDSXPX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
3.29
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.13 | 6.965 | 74.0 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 5.48 | 5.48 | 3330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... | 27780638 |
| Unchecked | IC50 | = | 74.0 | nM | 7.13 | Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... | 27780638 |
| Unchecked | IC50 | = | 159.0 | nM | 6.8 | Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... | 27780638 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3330.0 | nM | 5.48 | Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase ... | 27780638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Unchecked | 4 |
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Plasmodium falciparum | 3 |
| 27780638 | 10.1016/j.bmcl.2016.10.014 | NON-PROTEIN TARGET | 2 |
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Calmodulin-domain protein kinase 1 | 1 |
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Plasmodium yoelii | 1 |
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine