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Compound Detail

CHEMBL512560

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COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512560
Phase Preclinical
Structure Type MOL
InChI Key VRYYBTXEELSSGB-ARJAWSKDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
5.09
ALogP
3
HBA
0
HBD
18.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O2S
MW 296.39
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.96 6.96 110.0 1
BMEC
CHEMBL613880
 IC50 6.91 6.91 123.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 110.0 nM 6.96 Cytotoxicity against human H460 cells by sulforhodamine B test 18783207
BMEC IC50 = 123.0 nM 6.91 Cytotoxicity against BMEC by sulforhodamine B test 18783207

Literature References

PubMed DOI Target Context # Activities
18783207 10.1021/jm8005004 BMEC 1
18783207 10.1021/jm8005004 NCI-H460 1

Data from ChEMBL 36 via Core Engine