Compound Detail
CHEMBL3358133
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CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)N(C)C.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3358133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGNXKLAYFKUEEC-DYFJBPEDSA-N |
| Parent Compound | CHEMBL3558722 |
| Active Moiety | CHEMBL3558722 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
680.9
MW (Da)
0.72
ALogP
9
HBA
5
HBD
186.5
PSA (Ų)
0.10
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1900.0 | nM | 5.72 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 25412465 |
| Falcipain 2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat... | 25412465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25412465 | 10.1021/jm501439w | Plasmodium falciparum | 2 |
| 25412465 | 10.1021/jm501439w | Unchecked | 1 |
| 25412465 | 10.1021/jm501439w | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine