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Compound Detail

CHEMBL380076

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CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380076
Phase Preclinical
Structure Type BOTH
InChI Key XFYWHOCFLQPKMK-PUHABZHSSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

621.7
MW (Da)
3.98
ALogP
8
HBA
1
HBD
131.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43N3O8
MW 621.73
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness -0.42

Activity Summary

Ki 6 meas. best 6.05
EC50 2 meas. best 5.66
IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 Ki 6.05 6.05 900.0 1
Rhodesain
CHEMBL4188
 Ki 5.92 5.92 1200.0 2
Unchecked
CHEMBL612545
 Ki 5.77 5.77 1700.0 1
Leishmania major
CHEMBL612879
 EC50 5.66 5.03 2200.0 2
Procathepsin L
CHEMBL3837
 Ki 5.22 5.22 6000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 31400.0 1
Falcipain 2
CHEMBL5800
 Ki 4.36 4.36 43900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain Ki = 900.0 nM 6.05 Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by fluo... 30029081
Rhodesain Ki = 1200.0 nM 5.92 Inhibition of Trypanosoma brucei rhodesiense rhodesain 16516467
Rhodesain Ki = 1200.0 nM 5.92 Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as su... 30029081
Unchecked Ki = 1700.0 nM 5.77 Inhibition of Leishmania mexicana cathepsin L-like protease CPB2.8 using Z-Phe-A... 30029081
Leishmania major EC50 = 2200.0 nM 5.66 Antileishmanial activity against luciferase-fused Leishmania major amastigotes i... 30029081
Procathepsin L Ki = 6000.0 nM 5.22 Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric... 30029081
Trypanosoma brucei brucei IC50 = 31400.0 nM 4.5 Trypanocidal activity against Trypanosoma brucei brucei after 48 hrs 16516467
Leishmania major EC50 = 39600.0 nM 4.4 Antileishmanial activity against Leishmania major promastigotes 30029081
Falcipain 2 Ki = 43900.0 nM 4.36 Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate... 30029081

Literature References

PubMed DOI Target Context # Activities
16516467 10.1016/j.bmcl.2006.02.026 J774 2
30029081 10.1016/j.ejmech.2018.07.012 Leishmania major 2
16516467 10.1016/j.bmcl.2006.02.026 Rhodesain 1
16516467 10.1016/j.bmcl.2006.02.026 Trypanosoma brucei brucei 1
30029081 10.1016/j.ejmech.2018.07.012 Procathepsin L 1
30029081 10.1016/j.ejmech.2018.07.012 Unchecked 1
30029081 10.1016/j.ejmech.2018.07.012 Rhodesain 1
30029081 10.1016/j.ejmech.2018.07.012 Cruzipain 1
30029081 10.1016/j.ejmech.2018.07.012 Falcipain 2 1
30029081 10.1016/j.ejmech.2018.07.012 Cathepsin B 1

Data from ChEMBL 36 via Core Engine