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SCHEMBL4042367

SCHEMBL4042367

COc1cccc(OC)c1-c1ccc(C(=O)NC2(C(=O)OC(=O)C3(NC(=O)c4ccc(-c5c(OC)cccc5OC)c(-c5ccc(Cl)c(OCCCN(C)C)c5)n4)Cc4ccccc4C3)CCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1

nearest known ligand 0.37

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ LPAR1 Q92633 1/20 0.35
▸ CTSA P10619 4/20 0.33
▸ PAICS P22234 1/20 0.32
▸ HTR1A P08908 1/20 0.32
▸ TDP1 Q9NUW8 1/20 0.31

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
SCHEMBL4042399 0.93 LPAR1 (0.40) LPAR1CTSA
SCHEMBL544724 0.91 LPAR1 (0.37) LPAR1CTSAPAICS
SCHEMBL544463 0.90 LPAR1 (0.43) LPAR1CTSAPAICS
SCHEMBL545144 0.89 LPAR1 (0.45) LPAR1CTSAPAICS
Hydrochloric Acid SCHEMBL544277 0.88 LPAR1 (0.44) LPAR1CTSAPAICS
SCHEMBL16493634 0.85 CTSA (0.34) CTSAPAICSTDP1
SCHEMBL4042192 0.84 APLNR (0.36) LPAR1CTSA
Hydrochloric Acid SCHEMBL544731 0.82 LPAR1 (0.41) LPAR1PAICS
SCHEMBL913389 0.81 DGAT2 (0.35) LPAR1CTSAPAICS
Hydrochloric Acid SCHEMBL544970 0.81 NTSR1 (0.41) CTSAPAICS

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2059508-A1 5,6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS Sanofi-Aventis (FR) 2009-05-20 — — EP disclosed
WO-2008020124-A1 5,6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS SANOFI-AVENTIS (FR) 2008-02-21 — — WO disclosed