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SCHEMBL1728203

SCHEMBL1728203

Cc1cccc(C(=O)N2CCC(CN3CCC(CNC(=O)Oc4cccc5[nH]c(C(C)(C)C)nc45)CC3)CC2)c1

nearest known ligand 0.50

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ HTR3A P46098 7/20 0.44
▸ HTR4 Q13639 7/20 0.44
▸ AKR1C3 P42330 2/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ CCR2 P41597 2/20 0.38
▸ CHRM1 P11229 1/20 0.37
▸ HSD11B1 P28845 1/20 0.37
▸ EPHX2 P34913 2/20 0.36
▸ EPHX1 P07099 1/20 0.36
▸ PARP1 P09874 1/20 0.36

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
SCHEMBL1728116 0.90 HTR3A (0.45) HTR3AHTR4PARP1
SCHEMBL29400942 0.87 HTR3A (0.58) HTR3AHTR4PARP1
SCHEMBL828465 0.87 HTR3A (0.58) HTR3AHTR4PARP1
SCHEMBL1726873 0.85 HTR4 (0.48) HTR3AHTR4AKR1C3HSD11B1PARP1
SCHEMBL828636 0.77 HTR3A (0.59) HTR3AHTR4PARP1
SCHEMBL29401326 0.77 HTR3A (0.59) HTR3AHTR4PARP1
SCHEMBL829424 0.74 HTR4 (0.76) HTR3AHTR4PARP1
SCHEMBL1728189 0.74 HTR4 (0.59) HTR3AHTR4PARP1
SCHEMBL1726614 0.73 HTR4 (0.59) HTR3AHTR4
SCHEMBL1728218 0.73 HTR4 (0.63) HTR3AHTR4ALDH1A1PARP1

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-1899324-B1 Benzimidazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE INC (US) 2011-11-30 — — EP claimed