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Compound Detail

CHEMBL1323994

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O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1323994
Phase Preclinical
Structure Type MOL
InChI Key QVZKFARLCPMITB-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
4.87
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10ClN3O2S3
MW 407.93
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.58

Activity Summary

IC50 9 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Runt-related transcription factor 1/Core-binding factor subunit beta
CHEMBL2093862
 IC50 5.73 5.2033 1865.2 3
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4108.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.73 4.73 18800.0 1
No relevant target
CHEMBL2362975
 IC50 4.68 4.68 20744.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.6 4.6 25000.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.54 4.54 29100.0 1
Caspase-3
CHEMBL2334
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 1865.2 nM 5.73 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting the binding between the R... -
Unchecked IC50 = 4108.0 nM 5.39 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 5460.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding betwee... -
Sentrin-specific protease 7 IC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
No relevant target IC50 = 20744.0 nM 4.68 PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluore... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 24000.0 nM 4.62 PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the... -
Sentrin-specific protease 6 IC50 = 25000.0 nM 4.6 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 29100.0 nM 4.54 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 31200.0 nM 4.51 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine