SCHEMBL4076172

SCHEMBL4076172

Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCC[S+]([O-])Cc3ccccc3)CC2)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 4/20 0.41
OPRL1 P41146 4/20 0.41
SSTR1 P30872 1/20 0.39
SSTR4 P31391 1/20 0.39
CTDSP1 Q9GZU7 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
ALDH1A1 P00352 2/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
KDM4E B2RXH2 1/20 0.38
LMNA P02545 1/20 0.38
OPRK1 P41145 1/20 0.37
HPGD P15428 2/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
HDAC3 O15379 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC2 Q92769 1/20 0.35
HDAC10 Q969S8 1/20 0.35
HDAC11 Q96DB2 1/20 0.35
HDAC8 Q9BY41 1/20 0.35

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
SCHEMBL206736 0.87 HPGD (0.48) OPRM1OPRL1SSTR1SSTR4ALDH1A1
SCHEMBL4084112 0.84 HPGD (0.45) OPRM1OPRL1SSTR1SSTR4ALDH1A1
SCHEMBL4052851 0.84 KMT2A (0.48) OPRM1OPRL1SSTR1SSTR4CTDSP1
SCHEMBL207438 0.83 ALDH1A1 (0.56) ALDH1A1MEN1KMT2AKDM4ELMNA
SCHEMBL205931 0.81 TSHR (0.40) OPRM1OPRL1SSTR1SSTR4ALDH1A1
SCHEMBL207909 0.81 HDAC3 (0.45) OPRM1SSTR1SSTR4ALDH1A1KMT2A
SCHEMBL205662 0.81 HDAC3 (0.40) OPRM1OPRL1SSTR1SSTR4ALDH1A1
SCHEMBL207134 0.81 HPGD (0.43) SSTR1SSTR4ALDH1A1MEN1KMT2A
SCHEMBL206578 0.81 ALDH1A1 (0.45) SSTR1SSTR4ALDH1A1KMT2ALMNA
SCHEMBL206288 0.81 ALDH1A1 (0.50) ALDH1A1MEN1KMT2ALMNAHPGD

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
EP-1745010-B1 SUBSTITUTED CYCLOHEXYL-1,4-DIAMINE DERIVATIVES GRUENENTHAL GMBH (DE) 2009-08-05 EP claimed