Compound Detail
CHEMBL4097112
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Basic Information
| ChEMBL ID | CHEMBL4097112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALCIEJZDGYBETD-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
351.3
MW (Da)
3.97
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
EC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 2 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 7.45 | 7.45 | 35.1 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.27 | 6.27 | 537.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.28 | hr | Rattus norvegicus |
| T1/2 | 0.2833 | hr | Mus musculus |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK... | 32420739 |
| Unchecked | IC50 | = | 35.1 | nM | 7.46 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 35.12 | nM | 7.45 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Toxoplasma gondii | EC50 | = | 537.0 | nM | 6.27 | Antiparasitic activity against Toxoplasma gondii RH genotype 1 2F clone expressi... | 28933846 |
| Toxoplasma gondii | EC50 | = | 537.0 | nM | 6.27 | Antiparasitic activity against 2F clone of type 1 Toxoplasma gondii RH tachyzoit... | 32420739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32420739 | 10.1021/acs.jmedchem.0c00419 | ADMET | 2 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 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 | Liver | 1 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | Unchecked | 1 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine