SCHEMBL27697224

SCHEMBL27697224

O=[N+]([O-])c1ccc(-n2ccnc2C(F)(F)F)cc1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.44
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
CYP1A2 P05177 1/20 0.42
PTGS1 P23219 1/20 0.41
HTT P42858 1/20 0.41
MAPT P10636 4/20 0.41
POLB P06746 2/20 0.41
RECQL P46063 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
PTGS2 P35354 1/20 0.39
ENPP2 Q13822 1/20 0.39
NPSR1 Q6W5P4 1/20 0.38
RAB9A P51151 1/20 0.38
MLYCD O95822 1/20 0.38
KIF11 P52732 1/20 0.38
KAT2B Q92831 1/20 0.37
NOS1 P29475 1/20 0.37

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
SCHEMBL25382278 0.77 NOTUM (0.39) ALDH1A1PTGS1MAPTSMN1; SMN2PTGS2
SCHEMBL7557950 0.76 MEN1 (0.45) ALDH1A1MEN1KMT2ACYP1A2HTT
SCHEMBL17743745 0.76 MEN1 (0.45) ALDH1A1MEN1KMT2ACYP1A2HTT
SCHEMBL2048930 0.76 ALDH1A1 (0.57) ALDH1A1KDM4EMEN1KMT2ACYP1A2
SCHEMBL9402020 0.76 KMT2A (0.45) ALDH1A1MEN1KMT2ACYP1A2HTT
SCHEMBL5390679 0.76 MAPT (0.47) ALDH1A1MEN1KMT2ACYP1A2HTT
SCHEMBL3967152 0.75 L3MBTL1 (0.50) ALDH1A1KMT2ACYP1A2HTTSMN1; SMN2
SCHEMBL3750875 0.74 ALDH1A1 (0.43) ALDH1A1MEN1KMT2ACYP1A2HTT
SCHEMBL3746738 0.73 PDE4A (0.46) ALDH1A1KDM4EMEN1KMT2ACYP1A2
SCHEMBL9615636 0.73 KMT2A (0.48) ALDH1A1MEN1KMT2ACYP1A2HTT

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
CN-101083985-A Compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP (US) 2007-12-05 CN disclosed