SCHEMBL2127224

SCHEMBL2127224

Nc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2scc3c2OCCO3)c(-c2cccc(F)c2)s1

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 14/20 0.40
HCRTR2 O43614 13/20 0.36
ALDH1A1 P00352 1/20 0.35
GAA P10253 1/20 0.35
TSHR P16473 1/20 0.35
HTT P42858 1/20 0.34
BAZ2B Q9UIF8 1/20 0.33
CHEK1 O14757 1/20 0.32
CHEK2 O96017 1/20 0.32

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
SCHEMBL983225 0.89 HCRTR1 (0.45) HCRTR1HCRTR2
SCHEMBL1339997 0.86 HCRTR1 (0.46) HCRTR1HCRTR2ALDH1A1GAATSHR
SCHEMBL2128188 0.85 HCRTR1 (0.37) HCRTR1HCRTR2
SCHEMBL2128222 0.85 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL2125907 0.84 HCRTR1 (0.38) HCRTR1HCRTR2
SCHEMBL2126399 0.84 HCRTR1 (0.49) HCRTR1HCRTR2
SCHEMBL2127411 0.83 HCRTR1 (0.42) HCRTR1HCRTR2
SCHEMBL2127620 0.83 HCRTR1 (0.46) HCRTR1HCRTR2
SCHEMBL984532 0.82 HCRTR1 (0.42) HCRTR1HCRTR2
SCHEMBL984531 0.82 HCRTR1 (0.42) HCRTR1HCRTR2

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-2247586-B1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2012-04-25 EP disclosed