SCHEMBL7401415

SCHEMBL7401415

O=C(O)c1ccc(OCC=CCC2CCNC2)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 2/20 0.48
ITGA2B P08514 2/20 0.48
PKM P14618 1/20 0.39
LSS P48449 2/20 0.39
SLC6A2 P23975 3/20 0.38
SLC6A4 P31645 3/20 0.38
ALDH1A1 P00352 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
SLC6A1 P30531 2/20 0.38
GABRA5 P31644 2/20 0.38
GABRB2 P47870 2/20 0.38
SLC6A12 P48065 2/20 0.38
SLC6A11 P48066 2/20 0.38
SLC6A13 Q9NSD5 2/20 0.38
GABRA1 P14867 1/20 0.38
GABRR1 P24046 1/20 0.38
GABRA4 P48169 1/20 0.38
SLC6A3 Q01959 1/20 0.38
NR4A1 P22736 1/20 0.38
NR4A2 P43354 1/20 0.38

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
SCHEMBL5185586 0.78 ITGB3 (0.54) ITGB3ITGA2BPKMALDH1A1L3MBTL1
SCHEMBL5061651 0.78 PKM (0.60) PKMALDH1A1L3MBTL1NR4A1NR4A2
SCHEMBL15622665 0.78 PKM (0.60) PKMALDH1A1L3MBTL1NR4A1NR4A2
SCHEMBL5061656 0.78 PKM (0.60) PKMALDH1A1L3MBTL1NR4A1NR4A2
SCHEMBL4688420 0.76 TDP1 (0.60) ITGB3ITGA2BPKMSLC6A2SLC6A4
SCHEMBL12718932 0.72 ITGB3 (0.63) ITGB3ITGA2BPKM
SCHEMBL4686979 0.71 KMT2A (0.52) ITGB3ITGA2BPKMALDH1A1L3MBTL1
SCHEMBL23748660 0.70 PLA2G4B (0.54) PKMALDH1A1L3MBTL1NR4A1NR4A2
SCHEMBL23978819 0.70 CA1 (0.53) PKMALDH1A1L3MBTL1NR4A1NR4A2
SCHEMBL23748627 0.70 PLA2G4B (0.54) PKMALDH1A1L3MBTL1NR4A1NR4A2

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5648368-A ANTICOAGULANTS MERCK & CO., INC. (US) 1997-07-15 US disclosed
WO-1994012181-A1 FIBRINOGEN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1994-06-09 WO disclosed