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Compound Detail

CHEMBL3194024

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COc1ccc(/C=C2/SC(N/N=C3\CC4CCC3(C)C4(C)C)=NC2=O)cc1

Basic Information

ChEMBL ID CHEMBL3194024
Phase Preclinical
Structure Type MOL
InChI Key HFZAWWOBQBBLGO-XGJDHLGVSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
4.46
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O2S
MW 383.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.32

Activity Summary

EC50 3 meas. best 6.66
IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
EC50 6.66 6.66 220.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.41 5.41 3919.0 1
G-protein coupled receptor 55
CHEMBL1075322
IC50 5.22 5.22 5995.6 1
Streptokinase A
CHEMBL1293228
EC50 4.97 4.97 10704.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine