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Compound Detail

CHEMBL3735909

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COc1cc(OC)c2c(=O)n(Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3735909
Phase Preclinical
Structure Type MOL
InChI Key NIKQEMROWKEVBE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.79
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.39
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 C26H24FNO5
MW 449.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.74

Activity Summary

EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 501.19 nM 6.3 Vasodilative activity in isolated Sprague-Dawley rat Superior mesenteric arteria... 26546216

Literature References

PubMed DOI Target Context # Activities
26546216 10.1016/j.bmcl.2015.10.018 Molecular identity unknown 3

Data from ChEMBL 36 via Core Engine