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Sugi Predict / Compounds / SCHEMBL3413616

SCHEMBL3413616

SCHEMBL3413616

Cc1nc(-c2cccc(F)c2)c(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)s1

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ HCRTR1 O43613 13/20 0.40
▸ PIK3CA P42336 1/20 0.38
▸ HCRTR2 O43614 11/20 0.37
▸ GRM5 P41594 1/20 0.36
▸ PDE4B Q07343 1/20 0.36
▸ JAK2 O60674 1/20 0.36
▸ TRPM8 Q7Z2W7 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
SCHEMBL3415462 0.88 HCRTR1 (0.40) HCRTR1PIK3CAHCRTR2
SCHEMBL3413621 0.86 HCRTR1 (0.44) HCRTR1HCRTR2GRM5TRPM8
SCHEMBL2926675 0.85 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL3415419 0.85 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL3409379 0.85 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL3411921 0.85 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL3409382 0.85 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL2445741 0.80 HCRTR1 (0.48) HCRTR1HCRTR2
SCHEMBL2445742 0.80 HCRTR1 (0.48) HCRTR1HCRTR2
SCHEMBL2931039 0.78 HCRTR2 (0.39) HCRTR1HCRTR2GRM5PDE4B

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2185512-B1 TRANS-3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2010-12-29 — — EP claimed
EP-2185512-B1 TRANS-3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2010-12-29 — — EP disclosed