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Compound Detail

CHEMBL515468

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COc1cc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2cc1OS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515468
Phase Preclinical
Structure Type MOL
InChI Key OQYJCDSMMFAWMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
2.77
ALogP
8
HBA
1
HBD
113.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO8S
MW 435.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 4.49 4.49 32420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 32420.0 nM 4.49 Cytotoxicity against mouse B16 cells assessed as cell viability after 48 hrs by ... 18583138

Literature References

PubMed DOI Target Context # Activities
18583138 10.1016/j.bmc.2008.06.002 Unchecked 1
18583138 10.1016/j.bmc.2008.06.002 B16 1
18583138 10.1016/j.bmc.2008.06.002 EA.hy 926 1

Data from ChEMBL 36 via Core Engine