SCHEMBL4355044

SCHEMBL4355044

CCCC(=O)NC(C)c1sc2c(c1C#N)CCC(NCC1CCc3ccccc31)C2

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 6/20 0.40
MTNR1B P49286 6/20 0.40
GCGR P47871 2/20 0.40
MAPT P10636 2/20 0.37
NPSR1 Q6W5P4 1/20 0.37
SAE1 Q9UBE0 1/20 0.37
UBA2 Q9UBT2 1/20 0.37
ALDH1A1 P00352 4/20 0.35
NPC1 O15118 3/20 0.35
RAB9A P51151 3/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
POLB P06746 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
ALOX15 P16050 1/20 0.33
MAPK1 P28482 1/20 0.33

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
SCHEMBL4355052 0.83 MTNR1B (0.44) MTNR1AMTNR1BGCGRMAPTNPSR1
SCHEMBL4355054 0.80 GCGR (0.47) GCGRMAPTNPSR1SAE1UBA2
SCHEMBL4355057 0.80 GCGR (0.40) MTNR1AMTNR1BGCGRMAPTNPSR1
SCHEMBL4042850 0.78 GCGR (0.64) GCGRMAPTNPSR1SAE1UBA2
SCHEMBL4046896 0.71 GCGR (0.37) GCGRMAPTNPSR1SAE1UBA2
SCHEMBL4045250 0.62 GCGR (0.71) GCGRMAPTNPSR1SAE1UBA2
SCHEMBL15286705 0.61 HTR6 (0.49) MTNR1AMTNR1B
SCHEMBL12964162 0.60 MTNR1A (0.64) MTNR1AMTNR1B
SCHEMBL9731275 0.60 MTNR1A (1.00) MTNR1AMTNR1BMAPTALOX15
SCHEMBL24105927 0.59 MTNR1A (0.53) MTNR1AMTNR1B

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
EP-1549655-B1 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO INC (US) 2009-01-21 EP claimed