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Compound Detail

CHEMBL487036

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CN(C)c1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(CO)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487036
Phase Preclinical
Structure Type MOL
InChI Key JJCPRWXTSXLUSH-RFAHJUIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.58
ALogP
5
HBA
2
HBD
73.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO4
MW 339.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.37

Activity Summary

IC50 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.21 4.21 62200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 62200.0 nM 4.21 Inhibition of TrxR preincuabatd for 2 mins 18678491

Literature References

PubMed DOI Target Context # Activities
18678491 10.1016/j.bmc.2008.07.054 A549 2
18678491 10.1016/j.bmc.2008.07.054 Unchecked 1
18678491 10.1016/j.bmc.2008.07.054 MCF7 1
18678491 10.1016/j.bmc.2008.07.054 HepG2 1

Data from ChEMBL 36 via Core Engine