Compound Detail
CHEMBL4098582
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Basic Information
| ChEMBL ID | CHEMBL4098582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJJLABCMFRRRHJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
357.9
MW (Da)
2.81
ALogP
7
HBA
3
HBD
93.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.79
EC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 7.79 | 7.79 | 16.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.79 | 7.79 | 16.4 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.04 | 6.04 | 901.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 5.46 | 5.46 | 3476.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 16.4 | nM | 7.79 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Unchecked | IC50 | = | 16.4 | nM | 7.79 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 901.0 | nM | 6.04 | Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escheri... | 28933846 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 901.0 | nM | 6.04 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Toxoplasma gondii | EC50 | = | 3476.0 | nM | 5.46 | Antiparasitic activity against Toxoplasma gondii RH genotype 1 2F clone expressi... | 28933846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Calmodulin-domain protein kinase 1 | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Toxoplasma gondii | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Liver | 1 |
Data from ChEMBL 36 via Core Engine