SCHEMBL4581822

SCHEMBL4581822

C=CCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)C(=O)CO4)CN(C(=O)OCc3ccccc3)C[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
REN P00797 6/20 0.36
CYP3A4 P08684 4/20 0.35
UTS2R Q9UKP6 1/20 0.34
MAPT P10636 3/20 0.33
TSHR P16473 1/20 0.33
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
GAA P10253 1/20 0.31
HSD17B10 Q99714 1/20 0.31
CHRM1 P11229 1/20 0.31
HTR1A P08908 3/20 0.31
HTR1D P28221 3/20 0.31
HTR1B P28222 3/20 0.31
CYP1A2 P05177 2/20 0.31
CYP2C9 P11712 2/20 0.31
CYP2C19 P33261 2/20 0.31
SMPD1 P17405 1/20 0.31
CYP2D6 P10635 1/20 0.31
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL3267997 1.00 REN (0.36) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL1037801 0.94 REN (0.39) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL2339171 0.92 MAPT (0.40) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL2682976 0.92 REN (0.36) RENCYP3A4MAPTTSHRKDM4E
SCHEMBL4581441 0.91 REN (0.37) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL3268089 0.91 REN (0.37) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL2337726 0.89 REN (0.40) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL3268975 0.89 REN (0.34) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL2341022 0.89 UTS2R (0.37) RENCYP3A4UTS2RMAPTTSHR
SCHEMBL2340488 0.88 REN (0.38) RENCYP3A4UTS2RMAPTTSHR

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
EP-1908762-A2 Organic compounds Speedel Experimenta AG (CH) 2008-04-09 EP disclosed
EP-1908761-A1 Organic compounds Speedel Experimenta AG (CH) 2008-04-09 EP disclosed