SCHEMBL9716472

SCHEMBL9716472

CCCCCCCCCCCCCCCCCCOCC(C[S+]([O-])CCOCCN1CCN(CCCCCC(=O)O)C1)Oc1ncccn1

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR5 Q9H228 1/20 0.37
PLA2G4B P0C869 2/20 0.34
RECQL P46063 1/20 0.34
HRH2 P25021 7/20 0.33
HRH1 P35367 7/20 0.33
TBXA2R P21731 1/20 0.32
P2RY12 Q9H244 1/20 0.32
THRA P10827 2/20 0.32
THRB P10828 2/20 0.32
CHRM3 P20309 1/20 0.31
PLA2G2C Q5R387 1/20 0.31
HRH3 Q9Y5N1 1/20 0.31

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
SCHEMBL9716461 0.90 PLA2G4B (0.34) S1PR5PLA2G4BRECQLTBXA2RPLA2G2C
SCHEMBL9720213 0.81 S1PR5 (0.36) S1PR5HRH2HRH1P2RY12THRA
SCHEMBL9716257 0.78 MEN1 (0.43) THRB
SCHEMBL10436743 0.75
SCHEMBL9716253 0.75 PLA2G2A (0.31)
Hydrochloric Acid SCHEMBL9716349 0.75 KMT2A (0.36) TBXA2RTHRBCHRM3HRH3
SCHEMBL10436740 0.73
Hydrochloric Acid SCHEMBL9716405 0.73
Hydrochloric Acid SCHEMBL9720212 0.72 PPARG (0.40) PLA2G2C
SCHEMBL9716293 0.71 PPARA (0.31)

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-5103007-A Antitumor agents TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1992-04-07 US claimed
EP-0378763-A1 Lipids, their production and use Takeda Chemical Industries, Ltd. (JP) 1990-07-25 EP claimed