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Compound Detail

CHEMBL230700

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O=[N+]([O-])c1cccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230700
Phase Preclinical
Structure Type MOL
InChI Key ISCISZOBEYXYLL-RELWKKBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.73
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5O2S
MW 377.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 40.0 nM 7.4 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 17602603

Literature References

PubMed DOI Target Context # Activities
17602603 10.1021/jm070445z SK-N-MC 1
17602603 10.1021/jm070445z No relevant target 1

Data from ChEMBL 36 via Core Engine