SCHEMBL3884845

SCHEMBL3884845

O=C(O)CCc1cc(-c2ccc3ccccc3c2)c(OC2CCCCC2)c([N+](=O)[O-])c1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
THRA P10827 3/20 0.49
THRB P10828 3/20 0.49
FFAR4 Q5NUL3 11/20 0.47
FFAR1 O14842 4/20 0.40
CCNC P24863 1/20 0.40
CDK8 P49336 1/20 0.40
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
KMT2A Q03164 1/20 0.36
PTGES O14684 1/20 0.36
ALOX5 P09917 1/20 0.36

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
SCHEMBL3896066 0.99 FFAR4 (0.48) THRATHRBFFAR4FFAR1CCNC
SCHEMBL3882585 0.91 FFAR4 (0.42) THRATHRBFFAR4FFAR1CCNC
SCHEMBL3882586 0.91 FFAR4 (0.42) THRATHRBFFAR4FFAR1CCNC
SCHEMBL3887748 0.90 CCNC (0.44) THRATHRBFFAR4CCNCCDK8
SCHEMBL3675582 0.89 CCNC (0.45) THRATHRBFFAR4CCNCCDK8
SCHEMBL3885078 0.89 FFAR4 (0.44) THRATHRBFFAR4FFAR1CCNC
SCHEMBL4008911 0.86 THRA (0.47) THRATHRBFFAR4FFAR1
SCHEMBL4008909 0.86 THRA (0.47) THRATHRBFFAR4FFAR1
SCHEMBL3881060 0.86 THRA (0.49) THRATHRBFFAR4FFAR1CCNC
SCHEMBL3883991 0.85 APP (0.38) FFAR4KDM4EMEN1ALDH1A1KMT2A

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1477472-B1 SUBSTITUTED PHENYLALKANOIC ACID DERIVATIVE AND USE THEREOF ASAHI KASEI PHARMA CORP (JP) 2009-01-14 EP claimed