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Sugi Predict / Compounds / SCHEMBL9599084

SCHEMBL9599084

SCHEMBL9599084

CC(N(C)Cc1nc[nH]n1)C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1)c1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 20/20 0.47
▸ CACNA1F O60840 1/20 0.37
▸ CACNA1D Q01668 1/20 0.37
▸ CACNA1S Q13698 1/20 0.37
▸ CACNA1C Q13936 1/20 0.37

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
SCHEMBL9318222 0.80 TACR1 (0.52) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL8936871 0.78 TACR1 (0.45) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL9392781 0.78 TACR1 (0.50) TACR1
SCHEMBL8936896 0.76 TACR1 (0.67) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL9317784 0.72 TACR1 (0.58) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL9392799 0.72 TACR1 (0.58) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL9396306 0.72 TACR1 (0.46) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL9392861 0.69 TACR1 (0.44) TACR1CACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL9319376 0.67 TACR1 (0.45) TACR1
SCHEMBL9318476 0.66 TACR1 (0.47) TACR1CACNA1FCACNA1DCACNA1SCACNA1C

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
WO-1993024465-A1 2/3-(HETEROCYCLIC ALKYL AMINO)-1-(SUBST.-PHENYL-METHOXY)-ETHANES/PROPANES AS TACHYKININ-RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LIMITED (GB) 1993-12-09 — — WO disclosed