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Compound Detail

CHEMBL2299367

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O=[N+]([O-])c1ccc(NC(=S)NCc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2299367
Phase Preclinical
Structure Type MOL
InChI Key ISKRJPBLWFBWAL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.48
ALogP
4
HBA
2
HBD
80.1
PSA (Ų)
0.51
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 C13H12N4O2S
MW 288.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.62

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.46 4.46 34680.0 1
MOLT-3
CHEMBL614176
 IC50 4.27 4.27 54140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 34680.0 nM 4.46 Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as inhibition of ... -
MOLT-3 IC50 = 54140.0 nM 4.27 Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0402-6 MOLT-3 1
- 10.1007/s00044-012-0402-6 HepG2 1
- 10.1007/s00044-012-0402-6 A549 1
- 10.1007/s00044-012-0402-6 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine