Compound Detail
CHEMBL327624
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O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL327624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSZIWISHLSFWJO-PRABLTMGSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
3.74
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.44
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.44 | 8.22 | 0.4 | 2 |
| Falcipain 2 CHEMBL5800 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.36 | nM | 9.44 | Inhibition of Trypanosoma brucei recombinant rhodesain | 23611656 |
| Falcipain 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Ar... | 36996716 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Plasmodium vinckei extracts VP-2 using Z-phe-Arg-AMC as substrate ... | 36996716 |
| Procathepsin L | Ki | = | 1000.0 | nM | 6.0 | Inhibition of cathepsin L (unknown origin) using Z-Phe-Arg-AMC as substrate afte... | 30455147 |
| Cathepsin B | Ki | = | 11000.0 | nM | 4.96 | Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-AMC as substrate afte... | 30455147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9531525 | - | ATP-dependent translocase ABCB1 | 3 |
| 30455147 | 10.1016/j.bmcl.2018.11.019 | Cathepsin B | 3 |
| 30455147 | 10.1016/j.bmcl.2018.11.019 | Procathepsin L | 3 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei brucei | 2 |
| 11591518 | 10.1016/s0960-894x(01)00566-2 | Cruzipain | 1 |
| 11591518 | 10.1016/s0960-894x(01)00566-2 | Trypanosoma cruzi | 1 |
| 15990295 | 10.1016/j.bmcl.2005.06.015 | Cytochrome P450 3A4 | 1 |
| 23611656 | 10.1021/jm301424d | Rattus norvegicus | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
| 36996716 | 10.1016/j.ejmech.2023.115299 | Falcipain 2 | 1 |
| 36996716 | 10.1016/j.ejmech.2023.115299 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine