Compound Detail
CHEMBL3985876
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Basic Information
| ChEMBL ID | CHEMBL3985876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDHOKTPTMDNUCI-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
2.73
ALogP
7
HBA
3
HBD
129.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.3 | 7.3825 | 5.0 | 4 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.0 | 7.9333 | 10.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... | 27780638 |
| Calmodulin-domain protein kinase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... | - |
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 16.0 | nM | 7.8 | Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Unchecked | IC50 | = | 71.0 | nM | 7.15 | Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... | 27780638 |
| Unchecked | IC50 | = | 647.0 | nM | 6.19 | Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... | 27780638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27780638 | 10.1016/j.bmcl.2016.10.014 | Unchecked | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine