Sugi Predict

Sugi Predict / Compounds / SCHEMBL5158319

SCHEMBL5158319

SCHEMBL5158319

C=CCOc1ccc(CN2CCN(C(=O)CCC(=O)NC3CCC(Cc4cccc(C)c4)(N(C)C)CC3)CC2)cc1.CN(C)C1(Cc2ccc(Cl)cc2)CCC(NC(=O)CCC(=O)NCCc2cccc(F)c2)CC1.Cc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N3CC=C(c4ccccc4)CC3)CC2)cc1

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ YAP1 P46937 1/20 0.34
▸ SIGMAR1 Q99720 4/20 0.34
▸ OPRM1 P35372 2/20 0.34
▸ OPRD1 P41143 2/20 0.34
▸ MLNR O43193 2/20 0.32
▸ MCL1 Q07820 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ MC4R P32245 1/20 0.32
▸ BCHE P06276 1/20 0.32
▸ ACHE P22303 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ MCHR1 Q99705 1/20 0.31

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
SCHEMBL5158010 0.88 OPRM1 (0.40) SIGMAR1OPRM1OPRD1KDM4EALDH1A1
SCHEMBL206734 0.83 ALDH1A1 (0.41) YAP1SIGMAR1KDM4EALDH1A1
SCHEMBL5154785 0.78 KMT2A (0.36) OPRM1OPRD1MC4RALDH1A1
SCHEMBL207488 0.77 MEN1 (0.47) YAP1OPRM1KDM4EALDH1A1
SCHEMBL205784 0.75 MEN1 (0.49) OPRM1KDM4EALDH1A1MCHR1
SCHEMBL207973 0.75 CNR1 (0.46) SIGMAR1OPRM1OPRD1ALDH1A1
SCHEMBL205169 0.74 SIGMAR1 (0.41) SIGMAR1KDM4EALDH1A1MCHR1
SCHEMBL207909 0.74 HDAC3 (0.45) SIGMAR1OPRM1OPRD1ALDH1A1
SCHEMBL206578 0.73 ALDH1A1 (0.45) ALDH1A1
SCHEMBL4084112 0.73 HPGD (0.45) OPRM1KDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2007536323-A — — 2007-12-13 — — JP claimed
EP-1745010-A1 SUBSTITUTED CYCLOHEXYL-1,4-DIAMINE DERIVATIVES Grünenthal GmbH (DE) 2007-01-24 — — EP claimed
WO-2005110974-A1 SUBSTITUTED CYCLOHEXYL-1,4-DIAMINE DERIVATIVES Grünenthal GmbH (DE) 2005-11-24 — — WO claimed