Compound Detail
CHEMBL4744995
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Basic Information
| ChEMBL ID | CHEMBL4744995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXJKCPWQVKHHLF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.30
ALogP
7
HBA
3
HBD
129.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.19
IC50 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Cryptosporidium parvum CHEMBL612855 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2540.36 | ng.hr.mL-1 | Mus musculus |
| CL | 3.8 | ml/min | Mus musculus |
| Cmax | 2800.0 | nM | Mus musculus |
| T1/2 | 6.713 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.3 | nM | 8.37 | Inhibition of Cryptosporidium parvum CDPK1 assessed as reduction in ATP consumpt... | 30830766 |
| Cryptosporidium parvum | EC50 | = | 650.0 | nM | 6.19 | Antimicrobial activity against nano-luciferase-expressing Cryptosporidium parvum... | 30830766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830766 | 10.1021/acs.jmedchem.9b00069 | ADMET | 8 |
| 30830766 | 10.1021/acs.jmedchem.9b00069 | No relevant target | 2 |
| 30830766 | 10.1021/acs.jmedchem.9b00069 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 30830766 | 10.1021/acs.jmedchem.9b00069 | Unchecked | 2 |
| 30830766 | 10.1021/acs.jmedchem.9b00069 | HepG2 | 1 |
| 30830766 | 10.1021/acs.jmedchem.9b00069 | Cryptosporidium parvum | 1 |
| 30830766 | 10.1021/acs.jmedchem.9b00069 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine