SCHEMBL19856854

SCHEMBL19856854

Cc1ccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3nc4ccccc4[nH]3)cc2c1.Cc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3nc4ccccc4[nH]3)cc12

nearest known ligand 0.40

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 1/20 0.40
TAS1R1 Q7RTX1 1/20 0.40
PYGL P06737 1/20 0.37
PDE10A Q9Y233 1/20 0.37
CTNNB1 P35222 1/20 0.36
IDO1 P14902 1/20 0.35

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
SCHEMBL19857014 0.94 TAS1R3 (0.45) TAS1R3TAS1R1PYGLPDE10ACTNNB1
SCHEMBL7942843 0.94 TAS1R3 (0.41) TAS1R3TAS1R1PDE10A
SCHEMBL1549546 0.94 TAS1R3 (0.45) TAS1R3TAS1R1PYGLPDE10ACTNNB1
SCHEMBL1550088 0.94 TAS1R3 (0.41) TAS1R3TAS1R1PDE10A
SCHEMBL1549475 0.88 TAS1R3 (0.52) TAS1R3TAS1R1PYGL
SCHEMBL1550350 0.87 CYP51A1 (0.46) TAS1R3TAS1R1PYGLCTNNB1
SCHEMBL1549856 0.87 ALB (0.43) TAS1R3TAS1R1
SCHEMBL1550136 0.87 TAS1R3 (0.42) TAS1R3TAS1R1PDE10A
SCHEMBL7940976 0.87 TAS1R3 (0.42) TAS1R3TAS1R1PDE10A
SCHEMBL1549857 0.85 TAS1R3 (0.47) TAS1R3TAS1R1PYGLPDE10A

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-2925857-B1 USE OF TRPV4 ANTAGONISTS TO AMELIORATE HYDROCEPHALUS AND RELATED MATERIALS AND METHODS UNIV INDIANA RES & TECH CORP (US) 2018-02-14 EP claimed