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Compound Detail

CHEMBL3353240

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O=C(Nc1cccc(Br)c1)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353240
Phase Preclinical
Structure Type MOL
InChI Key DKPUSZZAHLZMTL-KOMQPUFPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
5.38
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21BrF2N2O2
MW 439.30
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.4 nM 8.62 Inhibition of recombinant purified chicken soluble epoxide hydrolase using fluor... 25479771

Literature References

PubMed DOI Target Context # Activities
25479771 10.1016/j.bmcl.2014.11.053 Unchecked 1

Data from ChEMBL 36 via Core Engine