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Compound Detail

CHEMBL59034

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S=C=Nc1ccc(CC2=NCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59034
Phase Preclinical
Structure Type MOL
InChI Key RUXDSTKVMLGBTO-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

217.3
MW (Da)
1.97
ALogP
4
HBA
1
HBD
36.8
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 C11H11N3S
MW 217.30
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.50

Activity Summary

EC50 10 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 5.24 4.537 5800.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 5800.0 nM 5.24 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 12700.0 nM 4.9 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 19800.0 nM 4.7 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 21400.0 nM 4.67 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 43000.0 nM 4.37 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 45000.0 nM 4.35 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 48000.0 nM 4.32 Concentration that produces 50% of the maximal response to compound without phen... 8021927
Rattus norvegicus EC50 = 52000.0 nM 4.28 Concentration that produces 50% of the maximal response to compound with phenoxy... 8021927
Rattus norvegicus EC50 = 54000.0 nM 4.27 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927
Rattus norvegicus EC50 = 54000.0 nM 4.27 Concentration that produces 50% of the maximal response to compound in rat thora... 8021927

Literature References

PubMed DOI Target Context # Activities
8021927 10.1021/jm00038a017 Rattus norvegicus 20

Data from ChEMBL 36 via Core Engine