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Compound Detail

CHEMBL1316867

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O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1316867
Phase Preclinical
Structure Type MOL
InChI Key RTXPUAJFUDAYTN-UHFFFAOYSA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.76
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.58
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 C16H10N2OS2
MW 310.40
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.28

Activity Summary

IC50 8 meas. best 6.31
Ki 2 meas. best 6.48
EC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 6.48 6.48 331.1 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.31 6.27 490.0 2
Caspase-3
CHEMBL2334
 IC50 6.29 6.29 510.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 6.26 6.22 543.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.24 6.205 580.0 2
Signal transducer and activator of transcription 1-alpha/beta
CHEMBL6101
 EC50 6.08 6.08 834.7 1
Adenosine receptor A1
CHEMBL226
 Ki 5.21 5.21 6165.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transmembrane domain-containing protein TMIGD3 Ki = 331.13 nM 6.48 Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-S... 26592528
Sentrin-specific protease 7 IC50 = 490.0 nM 6.31 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 510.0 nM 6.29 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 515.0 nM 6.29 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 543.0 nM 6.26 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 580.0 nM 6.24 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 589.0 nM 6.23 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 660.0 nM 6.18 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 670.0 nM 6.17 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Signal transducer and activator of transcription 1-alpha/beta EC50 = 834.72 nM 6.08 PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identi... -
Adenosine receptor A1 Ki = 6165.95 nM 5.21 Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells... 26592528

Literature References

PubMed DOI Target Context # Activities
26592528 10.1021/acs.jmedchem.5b01120 Transmembrane domain-containing protein TMIGD3 1
26592528 10.1021/acs.jmedchem.5b01120 Adenosine receptor A1 1
26592528 10.1021/acs.jmedchem.5b01120 Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine