Compound Detail
CHEMBL3358144
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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1CC(OCc2ccccc2)=CC1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3358144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPRYDLHBBWGTJD-ZFFYLYCPSA-N |
| Parent Compound | CHEMBL3558763 |
| Active Moiety | CHEMBL3558763 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
3.16
ALogP
7
HBA
3
HBD
137.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 9.59 | nM | 8.02 | Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat... | 25412465 |
| Plasmodium falciparum | IC50 | = | 96.0 | nM | 7.02 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 25412465 |
| Unchecked | IC50 | = | 196.0 | nM | 6.71 | Inhibition of Plasmodium falciparum FP3 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 | Falcipain 2 | 1 |
| 25412465 | 10.1021/jm501439w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine