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Compound Detail

CHEMBL4088309

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O=C(/C=C/c1ccc(O)c(O)c1)NCc1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088309
Phase Preclinical
Structure Type MOL
InChI Key YURGTQZAQQCRAE-FNORWQNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.45
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F3NO3
MW 337.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 1400.0 nM 5.85 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 3

Data from ChEMBL 36 via Core Engine