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Compound Detail

CHEMBL4097588

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CC(=O)Oc1ccc(/C=C/C(=O)OC2CCCCC2)cc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097588
Phase Preclinical
Structure Type MOL
InChI Key AXPAALMMFYUTPY-PKNBQFBNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.43
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22O6
MW 346.38
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.64

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 200.0 nM 6.7 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

Data from ChEMBL 36 via Core Engine