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Compound Detail

CHEMBL440568

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[N-]=[N+]=Nc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440568
Phase Preclinical
Structure Type MOL
InChI Key NJVRVJORYJYOHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.73
ALogP
5
HBA
1
HBD
94.6
PSA (Ų)
0.40
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 C15H15N5OS
MW 313.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.25

Activity Summary

EC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 EC50 5.25 5.25 5680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus EC50 = 5680.0 nM 5.25 Concentration required to inhibit dexamethasone-induced death of mice thymocytes 16190767

Literature References

PubMed DOI Target Context # Activities
16190767 10.1021/jm0502034 Mus musculus 2
16190767 10.1021/jm0502034 Unchecked 1

Data from ChEMBL 36 via Core Engine