SCHEMBL13992255

SCHEMBL13992255

COc1cccc(-n2c(CCCC(=O)NCc3ccccc3OC)nnc2SCc2cccc(N)c2)c1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.49
ALDH1A1 P00352 6/20 0.46
NPSR1 Q6W5P4 4/20 0.46
RXFP1 Q9HBX9 1/20 0.43
MAPT P10636 1/20 0.42
MAPK1 P28482 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
TP53 P04637 1/20 0.41
TSHR P16473 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
GAA P10253 1/20 0.41
LMNA P02545 1/20 0.41

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
SCHEMBL4945700 0.92 HPGD (0.49) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4945331 0.91 ALDH1A1 (0.54) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4944749 0.91 HPGD (0.49) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4942023 0.91 HPGD (0.48) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4943640 0.89 ALDH1A1 (0.51) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4944169 0.89 HPGD (0.47) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4946428 0.88 NPSR1 (0.52) HPGDALDH1A1NPSR1MAPTMAPK1
SCHEMBL4945459 0.88 TP53 (0.53) HPGDALDH1A1NPSR1RXFP1MAPT
SCHEMBL4940554 0.87 ALDH1A1 (0.47) HPGDALDH1A1NPSR1MAPTTP53
SCHEMBL4937715 0.86 ALDH1A1 (0.53) HPGDALDH1A1NPSR1MAPTMAPK1

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-7468385-B2 Triazoles as oxytocin antagonists LABORATOIRES SERONO SA (CH) 2008-12-23 US disclosed