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Compound Detail

CHEMBL1369984

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c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1

Basic Information

ChEMBL ID CHEMBL1369984
Phase Preclinical
Structure Type MOL
InChI Key FNNACNWDEVQPDH-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.50
ALogP
5
HBA
1
HBD
50.7
PSA (Ų)
0.61
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 C17H12N4S
MW 304.38
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.78

Activity Summary

EC50 8 meas. best 6.71
IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 6.71 5.7133 196.0 6
Sentrin-specific protease 7
CHEMBL1741213
IC50 5.26 5.26 5510.0 1
Sentrin-specific protease 6
CHEMBL1741215
IC50 5.0 5.0 10100.0 1
H4
CHEMBL1075452
EC50 4.86 4.86 13828.0 1
Caspase-3
CHEMBL2334
IC50 4.73 4.73 18500.0 1
Heat shock factor protein 1
CHEMBL5313
EC50 4.38 4.38 42070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine