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SCHEMBL5135340

SCHEMBL5135340

CCCCN(Cc1ccc(OC)c(C(=O)OC)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.CCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccc(OCCN(C)C)cc2)nc(-c2ccccc2)n1CCCC.CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC)c(C(=O)OC)c1)CC1CCCCC1.CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccccc1)Cc1ccc(OC)c(C(=O)OC)c1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ C5AR1 P21730 1/20 0.42
▸ PPARG P37231 1/20 0.39
▸ PPARA Q07869 1/20 0.39
▸ CASR P41180 3/20 0.36
▸ GNRHR P30968 3/20 0.35
▸ TSHR P16473 1/20 0.35
▸ TP53 P04637 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ ESR1 P03372 1/20 0.33
▸ HTR2A P28223 1/20 0.33
▸ HTR2C P28335 1/20 0.33
▸ HTR2B P41595 1/20 0.33
▸ CFTR P13569 1/20 0.33
▸ EDNRB P24530 1/20 0.33
▸ EDNRA P25101 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ BCHE P06276 1/20 0.33

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
SCHEMBL649149 0.80 C5AR1 (0.64) C5AR1PPARGPPARATSHRSMN1; SMN2
SCHEMBL650811 0.79 C5AR1 (0.58) C5AR1PPARGPPARACASRTSHR
SCHEMBL651438 0.79 C5AR1 (0.40) C5AR1PPARGLMNABCHE
SCHEMBL5135299 0.78 DRD2 (0.42) C5AR1PPARGPPARATSHR
SCHEMBL5134900 0.78 C5AR1 (0.63) C5AR1GNRHRTP53SMN1; SMN2HTR2A
SCHEMBL651909 0.78 ALDH1A1 (0.35) CASRTSHRLMNA
SCHEMBL5134811 0.77 C5AR1 (0.45) C5AR1PPARGPPARACASRGNRHR
SCHEMBL4768447 0.77 C5AR1 (0.64) C5AR1PPARGPPARAGNRHRTSHR
SCHEMBL5137594 0.77 C5AR1 (0.42) C5AR1PPARGPPARA
SCHEMBL5136520 0.76 C5AR1 (0.61) C5AR1PPARGPPARATSHRSMN1; SMN2

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
EP-1490044-A4 COMBINATION THERAPY FOR THE TREATMENT OF CONDITIONS WITH PATHOGENIC INFLAMMATORY COMPONENTS NEUROGEN CORP (US) 2008-04-16 — — EP disclosed
EP-1490044-A1 COMBINATION THERAPY FOR THE TREATMENT OF CONDITIONS WITH PATHOGENIC INFLAMMATORY COMPONENTS NEUROGEN CORPORATION (US) 2004-12-29 — — EP disclosed
WO-2003084524-A1 COMBINATION THERAPY FOR THE TREATMENT OF CONDITIONS WITH PATHOGENIC INFLAMMATORY COMPONENTS NEUROGEN CORPORATION (US) 2003-10-16 — — WO disclosed