SCHEMBL5158003

SCHEMBL5158003

CN(C)C1(c2cccs2)CCC(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1.CN(C)C1(c2cccs2)CCC(NC(=O)CCC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1.NC(=O)CC(c1ccccc1)c1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRM4 P08173 1/20 0.42
OPRM1 P35372 7/20 0.37
OPRL1 P41146 5/20 0.37
OPRD1 P41143 2/20 0.37
OPRK1 P41145 1/20 0.36
CCR2 P41597 4/20 0.35
KCNH2 Q12809 3/20 0.35
ADORA2A P29274 1/20 0.35
ADORA2B P29275 1/20 0.35
ADORA1 P30542 1/20 0.35
UBE2M P61081 1/20 0.34
DCUN1D1 Q96GG9 1/20 0.34
SMYD3 Q9H7B4 1/20 0.34

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
SCHEMBL208749 0.86 CCR2 (0.45) CHRM4OPRM1OPRL1OPRD1OPRK1
SCHEMBL206822 0.81 OPRM1 (0.47) OPRM1OPRL1
SCHEMBL206307 0.80 OPRM1 (0.52) CHRM4OPRM1OPRL1OPRD1OPRK1
SCHEMBL4084332 0.79 OPRM1 (0.43) OPRM1OPRL1CCR2KCNH2
SCHEMBL206135 0.74 OPRM1 (0.62) OPRM1OPRL1
SCHEMBL5157641 0.72 OPRM1 (0.43) CHRM4OPRM1OPRL1OPRD1OPRK1
SCHEMBL208760 0.70 SMYD3 (0.48) OPRM1OPRL1CCR2KCNH2SMYD3
SCHEMBL207647 0.68 KDM4E (0.46)
SCHEMBL206119 0.67 OPRM1 (0.43) OPRM1OPRL1CCR2KCNH2SMYD3
SCHEMBL205707 0.65 FAAH (0.49)

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