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Compound Detail

CHEMBL4845877

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CC(C)=CCC1=C(O)c2ccccc2/C(=N/NC(=O)c2ccncc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845877
Phase Preclinical
Structure Type MOL
InChI Key NNUJMVZSNLUISR-NKFKGCMQSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.42
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3
MW 361.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.05

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhodesain
CHEMBL4188
 IC50 4.7 4.62 20000.0 2
Cruzipain
CHEMBL3563
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhodesain IC50 = 20000.0 nM 4.7 Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substra... 33992862
Rhodesain IC50 = 29000.0 nM 4.54 Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substra... 33992862
Cruzipain IC50 = 33000.0 nM 4.48 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... 33992862

Literature References

PubMed DOI Target Context # Activities
33992862 10.1016/j.bmc.2021.116213 Rhodesain 5
33992862 10.1016/j.bmc.2021.116213 Cruzipain 2

Data from ChEMBL 36 via Core Engine