SCHEMBL8008696

SCHEMBL8008696

O=C(O)c1cnc(N2CC3[C@@H]2CN3c2cc(C(F)(F)F)ccn2)nc1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 6/20 0.45
HCRTR2 O43614 6/20 0.45
FFAR4 Q5NUL3 1/20 0.41
RBP4 P02753 1/20 0.40
DPP4 P27487 1/20 0.40
DPP7 Q9UHL4 1/20 0.40
ADRB1 P08588 1/20 0.40
CCR2 P41597 2/20 0.38
ACACB O00763 1/20 0.38
CYP17A1 P05093 1/20 0.37
KDM5A P29375 1/20 0.37
KDM4C Q9H3R0 1/20 0.37
HRH3 Q9Y5N1 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
NR1H2 P55055 1/20 0.37
NR1H3 Q13133 1/20 0.37
SYK P43405 1/20 0.36
MAPT P10636 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
SCHEMBL16302039 0.88 HDAC3 (0.48) HCRTR1HCRTR2
SCHEMBL7955000 0.88 HDAC3 (0.48) HCRTR1HCRTR2
SCHEMBL12428623 0.88 HDAC3 (0.48) HCRTR1HCRTR2
SCHEMBL7959667 0.85 ALDH1A1 (0.43) HCRTR1HCRTR2FFAR4ACACBHRH3
SCHEMBL12428624 0.85 ALDH1A1 (0.43) HCRTR1HCRTR2FFAR4ACACBHRH3
SCHEMBL15137215 0.75 FFAR4 (0.44) HCRTR1HCRTR2FFAR4DPP4DPP7
SCHEMBL15137028 0.75 HCRTR1 (0.45) HCRTR1HCRTR2FFAR4DPP4DPP7
SCHEMBL16580873 0.75 HCRTR1 (0.44) HCRTR1HCRTR2ACACB
SCHEMBL1364669 0.75 HDAC3 (0.47) CCR2
SCHEMBL1365213 0.75 HDAC3 (0.47) CCR2

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
WO-2009137503-A1 HDAC INHIBITORS AND USES THEREOF ENVIVO PHARMACEUTICALS, INC. (US) 2009-11-12 WO disclosed