SCHEMBL22280486

SCHEMBL22280486

CCCC[C@H](CC)c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)no1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SMPD1 P17405 1/20 0.53
FFAR1 O14842 3/20 0.48
PPARD Q03181 5/20 0.46
PPARA Q07869 5/20 0.46
HDAC1 Q13547 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
MAOB P27338 5/20 0.42
ADORA2B P29275 1/20 0.42
ADORA1 P30542 1/20 0.42
S1PR1 P21453 2/20 0.41
S1PR3 Q99500 2/20 0.41
PPARG P37231 1/20 0.40
ACACB O00763 1/20 0.40

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
SCHEMBL22280466 0.86 SPHK2 (0.49) S1PR1
SCHEMBL22280481 0.77 PPARD (0.47) FFAR1PPARDPPARAS1PR1S1PR3
SCHEMBL19430448 0.72 NR1H4 (0.43) FFAR1PPARDPPARAMAOBADORA2B
SCHEMBL22280642 0.72 S1PR1 (0.39) HDAC1HDAC6S1PR1
SCHEMBL26095786 0.72 SMPD1 (0.63) SMPD1FFAR1PPARDPPARAHDAC1
SCHEMBL9351372 0.70 RAB9A (0.51) SMPD1MAOB
SCHEMBL9351935 0.70 RAB9A (0.51) SMPD1MAOB
SCHEMBL9352120 0.70 RAB9A (0.51) SMPD1MAOB
SCHEMBL9347677 0.70 RAB9A (0.51) SMPD1MAOB
SCHEMBL13099319 0.70 SMPD1 (0.60) SMPD1FFAR1PPARDPPARAS1PR1

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-2020154431-A1 INHIBITORS OF SPINSTER HOMOLOG 2 (SPNS2) FOR USE IN THERAPY LYNCH KEVIN R (US) 2020-07-30 WO disclosed