Compound Detail
CHEMBL4090858
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Basic Information
| ChEMBL ID | CHEMBL4090858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICPXGEKHEKFQJV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
374.9
MW (Da)
3.21
ALogP
7
HBA
2
HBD
81.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.62
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 7.72 | 7.72 | 19.2 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.62 | 6.62 | 242.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | 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 | = | 19.2 | nM | 7.72 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Toxoplasma gondii | EC50 | = | 242.0 | nM | 6.62 | 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 | ADMET | 3 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Liver | 2 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Calmodulin-domain protein kinase 1 | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | HFF | 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 | Plasma | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine