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Compound Detail

CHEMBL566706

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O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566706
Phase Preclinical
Structure Type MOL
InChI Key QBSPAEJMRDXZOA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.18
ALogP
6
HBA
0
HBD
62.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O2S
MW 380.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.12

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1
Cruzipain
CHEMBL3563
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of Beta-lactamase AmpC by quantitative high throughput screening 19908840
Cruzipain IC50 = 30000.0 nM 4.52 Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim... 19908840

Literature References

PubMed DOI Target Context # Activities
19908840 10.1021/jm901070c Cruzipain 2
19908840 10.1021/jm901070c Unchecked 1

Data from ChEMBL 36 via Core Engine