SCHEMBL19646065

SCHEMBL19646065

CNc1ccc(/C=C/c2ccc(NCN(CN(CO)c3ccc(/C=C/c4ccc(NC)cc4)cc3)c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 12/20 0.46
MAOA P21397 2/20 0.40
MAOB P27338 2/20 0.40
RELA Q04206 1/20 0.39
PTGS1 P23219 1/20 0.38
MAPT P10636 4/20 0.37
RECQL P46063 1/20 0.37
MEN1 O00255 3/20 0.37
KMT2A Q03164 3/20 0.37
CASP1 P29466 2/20 0.37
HBB P68871 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
MMP8 P22894 1/20 0.37
NPC1 O15118 1/20 0.37
ALOX15 P16050 1/20 0.37
RAB9A P51151 1/20 0.37
HSD17B3 P37058 1/20 0.36
GAA P10253 1/20 0.35
BRCA1 P38398 1/20 0.35
CASP7 P55210 1/20 0.35

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
SCHEMBL19228711 0.94 APP (0.42) APPMAOAMAOBRELAPTGS1
SCHEMBL17348254 0.87 CNR2 (0.33) APPMAPTRECQLMEN1KMT2A
SCHEMBL17343555 0.87 MAPT (0.42) APPMAOAMAOBMAPTRECQL
SCHEMBL17634991 0.80 ALDH1A1 (0.39) MAPTRECQLALOX15RAB9AALDH1A1
SCHEMBL17243614 0.78 RELA (0.61) APPRELAPTGS1MAPTMEN1
SCHEMBL13264677 0.78 RELA (0.61) APPRELAPTGS1MAPTMEN1
SCHEMBL19002876 0.75 MAPT (0.42) MAPTMEN1KMT2ACASP1SMN1; SMN2
SCHEMBL17693520 0.69 CNR2 (0.33) ALDH1A1
SCHEMBL146321 0.67 ALDH1A1 (0.61) MAPTMEN1KMT2ASMN1; SMN2NPC1
SCHEMBL20506766 0.67 MEN1 (0.42) MAPTMEN1KMT2ASMN1; SMN2GAA

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
US-9828467-B2 Photoresponsive hexahydrotriazine polymers INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2017-11-28 US disclosed