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Compound Detail

CHEMBL3197065

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CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O

Basic Information

ChEMBL ID CHEMBL3197065
Phase Preclinical
Structure Type MOL
InChI Key LPGGQSCGNNJPPA-LICLKQGHSA-N
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.02
ALogP
6
HBA
3
HBD
109.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O4S
MW 360.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.04

Activity Summary

IC50 6 meas. best 5.58
EC50 4 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
EC50 7.02 7.02 95.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 6.57 6.57 267.0 1
Sentrin-specific protease 7
CHEMBL1741213
IC50 5.58 5.58 2650.0 1
Heat shock factor protein 1
CHEMBL5313
EC50 5.45 5.45 3562.0 1
Streptococcus
CHEMBL612313
EC50 5.38 5.38 4182.0 1
Caspase-3
CHEMBL2334
IC50 5.37 5.37 4250.0 1
COUP transcription factor 2
CHEMBL1961790
IC50 5.3 5.3 5050.0 1
Sentrin-specific protease 6
CHEMBL1741215
IC50 4.99 4.99 10300.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 4.89 4.89 12800.0 1
Tegument protein VP16
CHEMBL4218
IC50 4.69 4.69 20442.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine