Compound Detail
CHEMBL4642003
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Basic Information
| ChEMBL ID | CHEMBL4642003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEMWRNXJYTVRFA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.3
MW (Da)
3.05
ALogP
8
HBA
2
HBD
112.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.61
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.61 | 6.61 | 248.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.133 | hr | Mus musculus |
| T1/2 | 2.417 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK... | 32420739 |
| Toxoplasma gondii | EC50 | = | 248.0 | nM | 6.61 | 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 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | Unchecked | 1 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine