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Compound Detail

CHEMBL67444

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O=C(/C=C/c1ccc(O)c(O)c1)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67444
Phase Preclinical
Structure Type MOL
InChI Key NNOHDHJYCUETHO-FNORWQNLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.12
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17NO3
MW 247.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.22

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1
B16
CHEMBL381
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3600.0 nM 5.44 Evaluated for the antioxidant property by measuring the inhibition of microsomal... 11206462
B16 IC50 = 24000.0 nM 4.62 Inhibition of alpha-MSH-stimulated melanogenesis in mouse B16 cells assessed as ... 28619537

Literature References

PubMed DOI Target Context # Activities
28619537 10.1016/j.bmcl.2017.06.011 B16 2
11206462 10.1016/s0960-894x(00)00630-2 Unchecked 1
30366788 10.1016/j.bmc.2018.10.014 Tyrosinase 1
30366788 10.1016/j.bmc.2018.10.014 No relevant target 1
30638966 10.1016/j.bmc.2018.12.043 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine