SCHEMBL5159882

SCHEMBL5159882

CN(C)C1(Cc2ccc(Cl)cc2)CCC(NC(=O)CCC(=O)NC2CCc3ccccc32)CC1.CN(C)C1(Cc2ccc(Cl)cc2)CCC(NC(=O)CCC(=O)NCc2cccc(Br)c2)CC1.CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCCc2ccccc2)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCC(C)c3ccc(Cl)cc3)CC2)c1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 4/20 0.36
DHODH Q02127 2/20 0.33
NPY1R P25929 1/20 0.31
NPY2R P49146 1/20 0.31
NPY5R Q15761 1/20 0.31
TRPV1 Q8NER1 1/20 0.31
CCR4 P51679 1/20 0.31
OPRM1 P35372 2/20 0.31
OPRL1 P41146 2/20 0.31
CCR2 P41597 2/20 0.31
NR1H4 Q96RI1 1/20 0.31
PSMB11 A5LHX3 1/20 0.30
PSMA7 O14818 1/20 0.30
PSMB1 P20618 1/20 0.30
PSMA1 P25786 1/20 0.30
PSMA2 P25787 1/20 0.30
PSMA3 P25788 1/20 0.30
PSMA4 P25789 1/20 0.30
PSMB8 P28062 1/20 0.30
PSMB9 P28065 1/20 0.30

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
SCHEMBL5158451 0.95 DHODH (0.35) DHODHTRPV1CCR2NR1H4
SCHEMBL4083007 0.79 DHODH (0.45) EPHX2DHODH
SCHEMBL206128 0.78 SSTR1 (0.39) EPHX2OPRM1OPRL1CCR2NR1H4
SCHEMBL206834 0.76 DHODH (0.48) EPHX2DHODH
SCHEMBL206533 0.76 CYP2C9 (0.42) CCR2NR1H4
SCHEMBL207910 0.76 OPRM1 (0.50) EPHX2OPRM1OPRL1
SCHEMBL206685 0.76 EPHX2 (0.43) EPHX2
SCHEMBL205814 0.76 LMNA (0.44) EPHX2DHODH
SCHEMBL5160034 0.76 DHODH (0.40) EPHX2DHODHCCR4
SCHEMBL207581 0.75 POLB (0.46) EPHX2NR1H4

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