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Compound Detail

CHEMBL395362

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Oc1ccc2ccccc2c1/C=N/NC(=S)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395362
Phase Preclinical
Structure Type MOL
InChI Key LXCGNHWINHYGJB-XDHOZWIPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.84
ALogP
3
HBA
2
HBD
44.6
PSA (Ų)
0.44
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 C18H14N2OS
MW 306.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 5.6 5.6 2530.0 1
MRC5
CHEMBL614181
 IC50 5.41 5.41 3890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 2530.0 nM 5.6 Antiproliferative activity against human SK-N-MC cells by MTT assay 17963372
MRC5 IC50 = 3890.0 nM 5.41 Antiproliferative activity against human MRC5 cells by MTT assay 17963372

Literature References

PubMed DOI Target Context # Activities
17963372 10.1021/jm070839q SK-N-MC 3
17963372 10.1021/jm070839q MRC5 1

Data from ChEMBL 36 via Core Engine