Compound Detail
CHEMBL4207168
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Basic Information
| ChEMBL ID | CHEMBL4207168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOKQJFRZYRRWPZ-KSMVGCCESA-M |
| Parent Compound | CHEMBL4300901 |
| Active Moiety | CHEMBL4300901 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
181.1
MW (Da)
-0.47
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.24
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic CHEMBL4295619 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 19.0 | nM | 7.72 | Growth inhibition of Plasmodium falciparum 3D7 asynchronous cultures by PicoGree... | 30192536 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | IC50 | = | 92.0 | nM | 7.04 | Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation... | 30192536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30192536 | 10.1021/acs.jmedchem.8b01026 | Plasmodium falciparum | 4 |
| 30192536 | 10.1021/acs.jmedchem.8b01026 | ADMET | 2 |
| 30192536 | 10.1021/acs.jmedchem.8b01026 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | 2 |
| 30192536 | 10.1021/acs.jmedchem.8b01026 | Unchecked | 1 |
| 30192536 | 10.1021/acs.jmedchem.8b01026 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine