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Compound Detail

CHEMBL1098956

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OCc1ccc(-c2nn(Cc3ccccc3)c3ccsc23)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098956
Phase Preclinical
Structure Type MOL
InChI Key RFTSIDQYNWFCAX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.90
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.62
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 C17H14N2O2S
MW 310.38
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 6.22 6.22 600.0 1
NCI-H226
CHEMBL614740
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 600.0 nM 6.22 Antitumor activity against human ACHN cells after 48 hrs by MTT assay 20097456
NCI-H226 IC50 = 8000.0 nM 5.1 Antitumor activity against human NCI-H226 cells after 48 hrs by MTT assay 20097456

Literature References

PubMed DOI Target Context # Activities
20097456 10.1016/j.ejmech.2009.12.039 NCI-H226 1
20097456 10.1016/j.ejmech.2009.12.039 ACHN 1

Data from ChEMBL 36 via Core Engine