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Compound Detail

CHEMBL119828

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O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119828
Phase Preclinical
Structure Type MOL
InChI Key ZGMRKYTWUQBXFY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
1.60
ALogP
4
HBA
0
HBD
71.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9NO4S
MW 287.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhodesain
CHEMBL4188
 IC50 4.82 4.82 15000.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhodesain IC50 = 15000.0 nM 4.82 Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rho... 14505663
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Trypanosoma brucei rhodesain 23611656

Literature References

PubMed DOI Target Context # Activities
14505663 10.1016/s0960-894x(03)00756-x Cruzipain 1
14505663 10.1016/s0960-894x(03)00756-x Falcipain 2 1
14505663 10.1016/s0960-894x(03)00756-x Rhodesain 1
23611656 10.1021/jm301424d Unchecked 1

Data from ChEMBL 36 via Core Engine