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Compound Detail

CHEMBL3197208

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CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3197208
Phase Preclinical
Structure Type MOL
InChI Key ZTBUBWXLRCXSOT-ZCXUNETKSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.65
ALogP
4
HBA
0
HBD
49.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2S
MW 310.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.99

Activity Summary

IC50 10 meas. best 5.35
EC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.35 5.35 4460.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.22 5.22 6060.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 5.19 5.19 6482.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.7175 9930.0 4
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.93 4.93 11700.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.86 4.86 13800.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 4.65 4.65 22276.0 1
Caspase-3
CHEMBL2334
 IC50 4.18 4.18 65800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptotic protease-activating factor 1 IC50 = 4460.0 nM 5.35 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Sentrin-specific protease 6 IC50 = 6060.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 6482.0 nM 5.19 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Unchecked IC50 = 9930.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Sentrin-specific protease 8 IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 13412.0 nM 4.87 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Sentrin-specific protease 7 IC50 = 13800.0 nM 4.86 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 18300.0 nM 4.74 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -
Nuclear factor NF-kappa-B complex EC50 = 22276.0 nM 4.65 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Unchecked IC50 = 55273.0 nM 4.26 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Caspase-3 IC50 = 65800.0 nM 4.18 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine