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SCHEMBL2104014

SCHEMBL2104014

CC(C)C(=O)Oc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)cc1C(C)(C)C

nearest known ligand 0.70

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CFTR P13569 20/20 0.70
▸ ADORA3 P0DMS8 1/20 0.70
▸ ADRB3 P13945 1/20 0.70
▸ TBXA2R P21731 1/20 0.70
▸ SLC6A2 P23975 1/20 0.70
▸ AGTR1 P30556 1/20 0.70
▸ MC4R P32245 1/20 0.70
▸ PTGS2 P35354 1/20 0.70
▸ SLC6A3 Q01959 1/20 0.70

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
SCHEMBL2101938 0.93 CFTR (0.69) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2100672 0.91 CFTR (0.66) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL6730386 0.90 CFTR (0.73) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL17030124 0.89 CFTR (0.74) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL25874767 0.89 CFTR (0.74) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2101932 0.89 CFTR (0.70) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL26734614 0.88 CFTR (0.76) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL15679298 0.88 CFTR (0.69) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL17679503 0.87 CFTR (0.74) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL26734206 0.87 CFTR (0.74) CFTRADORA3ADRB3TBXA2RSLC6A2

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
US-8163772-B2 Solid forms of N-[2,4-bis(1,1-dimethylethyl)-5-hydroxypheny1]-1,4-dihydro-4-oxoquinoline-3-carboxamide VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-24 — — US claimed