Compound Detail
CHEMBL4909580
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Cc1cc(NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
Basic Information
| ChEMBL ID | CHEMBL4909580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIGHUDDSVIQSSC-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
2.02
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.41 | 5.945 | 392.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 118.0 | nM | 6.93 | Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 392.0 | nM | 6.41 | Re-testing in dose-response curve in 3D7 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 1150.0 | nM | 5.94 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 1780.0 | nM | 5.75 | Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 2090.0 | nM | 5.68 | Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 9 |
| - | 10.6019/CHEMBL4888484 | HepG2 | 2 |
Data from ChEMBL 36 via Core Engine