Sugi Predict

Sugi Predict / Compounds / SCHEMBL5159686

SCHEMBL5159686

SCHEMBL5159686

CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2ccccc2F)CC1.CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCc2ccc(Cl)cc2)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)CC2)c1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCc3ccccc3Cl)CC2)c1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCc3ccccc3F)CC2)c1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 2/20 0.40
▸ MAPK1 P28482 1/20 0.39
▸ NR1H4 Q96RI1 2/20 0.39
▸ ALDH1A1 P00352 4/20 0.37
▸ MAPT P10636 2/20 0.36
▸ HTT P42858 2/20 0.36
▸ NPSR1 Q6W5P4 2/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ TP53 P04637 2/20 0.36
▸ TSHR P16473 2/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ KMT2A Q03164 3/20 0.34
▸ GAA P10253 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
SCHEMBL207325 0.86 NPC1 (0.49) NPC1MAPK1ALDH1A1SMN1; SMN2KMT2A
SCHEMBL205931 0.86 TSHR (0.40) ALDH1A1TSHRSMN1; SMN2KMT2AGAA
SCHEMBL208794 0.85 ALDH1A1 (0.44) NPC1ALDH1A1TP53SMN1; SMN2KMT2A
SCHEMBL207298 0.84 ALDH1A1 (0.41) NPC1MAPK1ALDH1A1TSHRKMT2A
SCHEMBL206578 0.84 ALDH1A1 (0.45) NR1H4ALDH1A1MAPTTP53SMN1; SMN2
SCHEMBL205392 0.83 HPGD (0.46) ALDH1A1MAPTNPSR1TP53SMN1; SMN2
SCHEMBL206304 0.83 CNR1 (0.44) NPC1ALDH1A1HTTNPSR1L3MBTL1
SCHEMBL206288 0.83 ALDH1A1 (0.50) NPC1ALDH1A1MAPTTP53SMN1; SMN2
SCHEMBL206814 0.83 TP53 (0.44) NPC1NR1H4HTTTP53SMN1; SMN2
SCHEMBL206988 0.83 ALDH1A1 (0.51) NPC1ALDH1A1MAPTHTTTSHR

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