Compound Detail
CHEMBL1257111
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CN(C)c1ccc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1257111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQZPVQCMOAFVJC-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
2.57
ALogP
7
HBA
4
HBD
114.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 48.0 | nM | 7.32 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in... | 18212103 |
| ADMET | IC50 | = | 600.0 | nM | 6.22 | Toxicity in neonatal foreskin fibroblasts | 18212103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18212103 | 10.1128/aac.00757-07 | Plasmodium falciparum | 1 |
| 18212103 | 10.1128/aac.00757-07 | ADMET | 1 |
| 18212103 | 10.1128/aac.00757-07 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine