SCHEMBL828636

SCHEMBL828636

CC(C)(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5ccc(F)cc5)CC4)CC3)cccc2[nH]1

nearest known ligand 0.59

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 15/20 0.59
HTR4 Q13639 15/20 0.59
PARP1 P09874 2/20 0.43
PARP2 Q9UGN5 1/20 0.42

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
SCHEMBL29401326 1.00 HTR3A (0.59) HTR3AHTR4PARP1PARP2
SCHEMBL829163 0.90 HTR4 (0.60) HTR3AHTR4PARP1PARP2
SCHEMBL29399928 0.90 HTR4 (0.60) HTR3AHTR4PARP1PARP2
SCHEMBL29400942 0.88 HTR3A (0.58) HTR3AHTR4PARP1
SCHEMBL828465 0.88 HTR3A (0.58) HTR3AHTR4PARP1
SCHEMBL1728116 0.88 HTR3A (0.45) HTR3AHTR4PARP1
SCHEMBL829424 0.86 HTR4 (0.76) HTR3AHTR4PARP1PARP2
SCHEMBL1726779 0.85 HTR3A (0.57) HTR3AHTR4PARP1PARP2
SCHEMBL828472 0.85 HTR3A (0.65) HTR3AHTR4PARP1PARP2
SCHEMBL29397821 0.85 HTR3A (0.65) HTR3AHTR4PARP1PARP2

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 3 patents. 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
US-8143279-B2 Benzimidazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE, INC. (US) 2012-03-27 US disclosed
EP-1899324-B1 Benzimidazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE INC (US) 2011-11-30 EP disclosed