SCHEMBL4455495

SCHEMBL4455495

O=C(O)C1CCCN1C(=O)[C@H](CS)Nc1nc2ccccc2o1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACE P12821 5/20 0.44
LTA4H P09960 3/20 0.44
KDM4E B2RXH2 1/20 0.44
F2 P00734 1/20 0.44
REN P00797 1/20 0.44
LMNA P02545 1/20 0.44
MAPT P10636 1/20 0.44
PEPD P12955 1/20 0.44
ALOX15 P16050 1/20 0.44
PTGS1 P23219 1/20 0.44
HTR2A P28223 1/20 0.44
PTGS2 P35354 1/20 0.44
HRH1 P35367 1/20 0.44
THPO P40225 1/20 0.44
PMP22 Q01453 1/20 0.44
HSD17B10 Q99714 1/20 0.44
ACE2 Q9BYF1 1/20 0.44
ELANE P08246 4/20 0.44
HCRTR1 O43613 2/20 0.44
HCRTR2 O43614 2/20 0.44

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4458293 1.00 ACE (0.44) ACELTA4HKDM4EF2REN
SCHEMBL4455505 1.00 ACE (0.44) ACELTA4HKDM4EF2REN
SCHEMBL4458302 1.00 ACE (0.44) ACELTA4HKDM4EF2REN
SCHEMBL4455612 0.86 HCRTR1 (0.43) ACELTA4HLMNAELANEHCRTR1
SCHEMBL4468304 0.86 HCRTR1 (0.43) ACELTA4HLMNAELANEHCRTR1
SCHEMBL4455606 0.86 HCRTR1 (0.43) ACELTA4HLMNAELANEHCRTR1
SCHEMBL8208603 0.83 ELANE (0.56) ACEELANEHCRTR1HCRTR2
SCHEMBL4464697 0.77 NPC1 (0.50) MAPTELANECTSS
SCHEMBL4457420 0.77 NPC1 (0.50) MAPTELANECTSS
Hydrochloric Acid SCHEMBL4456761 0.76 NPC1 (0.49) MAPTELANECTSSTSHR

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009151744-A1 S-NITROSOMERCAPTO COMPOUNDS AND RELATED DERIVATIVES GALLEON PHARMACEUTICALS, INC. (US) 2009-12-17 WO claimed
WO-2009151744-A1 S-NITROSOMERCAPTO COMPOUNDS AND RELATED DERIVATIVES GALLEON PHARMACEUTICALS, INC. (US) 2009-12-17 WO disclosed