Compound Detail
CHEMBL2113939
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Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2113939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVGNOLWIUGQIHW-UKWGHVSLSA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
7.02
ALogP
4
HBA
1
HBD
46.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.0 | 8.4925 | 1.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CLint | 7.0 | uL min-1 mg-1 | Homo sapiens |
| T1/2 | 4.167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.0 | nM | 9.0 | OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from... | - |
| Plasmodium falciparum | IC50 | = | 3.0 | nM | 8.52 | OSM: Late stage gametocytes. IC50 values determined from 21 point dose response ... | - |
| Plasmodium falciparum | IC50 | = | 5.0 | nM | 8.3 | OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... | - |
| Plasmodium falciparum | IC50 | = | 7.0 | nM | 8.15 | OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2113921 | ADMET | 5 |
| - | 10.6019/CHEMBL2113921 | Plasmodium falciparum | 4 |
Data from ChEMBL 36 via Core Engine