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SCHEMBL315505

SCHEMBL315505

CN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.49
▸ ACKR3 P25106 2/20 0.39
▸ AKT1 P31749 13/20 0.39
▸ GAA P10253 2/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.38
▸ POLB P06746 1/20 0.38
▸ NTRK1 P04629 2/20 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
SCHEMBL315901 0.92 ALDH1A1 (0.52) ALDH1A1GAAL3MBTL1POLB
SCHEMBL316601 0.92 ALDH1A1 (0.49) ALDH1A1AKT1GAAL3MBTL1POLB
SCHEMBL314999 0.88 ALDH1A1 (0.52) ALDH1A1AKT1GAAL3MBTL1POLB
SCHEMBL316384 0.88 ALDH1A1 (0.49) ALDH1A1ACKR3GAAL3MBTL1POLB
SCHEMBL316103 0.87 ALDH1A1 (0.51) ALDH1A1AKT1GAAL3MBTL1POLB
SCHEMBL1594798 0.72 ALDH1A1 (0.58) ALDH1A1ACKR3GAAL3MBTL1POLB
SCHEMBL12589547 0.72 ALDH1A1 (0.55) ALDH1A1AKT1GAAL3MBTL1POLB
SCHEMBL2058346 0.71 ALDH1A1 (0.72) ALDH1A1GAAL3MBTL1POLB
SCHEMBL1594441 0.71 ALDH1A1 (0.59) ALDH1A1ACKR3GAAL3MBTL1POLB
SCHEMBL1594447 0.71 ALDH1A1 (0.59) ALDH1A1ACKR3GAAL3MBTL1

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
US-8093272-B2 Heteroaryl substituted cyclohexyl-1,4-diamine compounds GRUENENTHAL GMBH (DE) 2012-01-10 — — US claimed
US-8093272-B2 Heteroaryl substituted cyclohexyl-1,4-diamine compounds GRUENENTHAL GMBH (DE) 2012-01-10 — — US disclosed