Compound Detail
CHEMBL2113948
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Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL2113948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDDWBUPMEFMPPN-BUWRXKIYSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
7.66
ALogP
4
HBA
0
HBD
37.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.47 | 6.77 | 34.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CLint | 14.0 | uL min-1 mg-1 | Homo sapiens |
| T1/2 | 2.017 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 34.0 | nM | 7.47 | OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from... | - |
| Plasmodium falciparum | IC50 | = | 276.0 | nM | 6.56 | OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... | - |
| Plasmodium falciparum | IC50 | = | 520.0 | nM | 6.28 | 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 | 3 |
Data from ChEMBL 36 via Core Engine