SCHEMBL8104853

SCHEMBL8104853

CC=CCc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2cccc(C(=O)O)c2)cc1

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA9 Q16790 1/20 0.37
PPARG P37231 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.35
HTT P42858 1/20 0.34
PLA2G2A P14555 1/20 0.34
CYP2D6 P10635 1/20 0.33
CYP2C9 P11712 1/20 0.33
HIF1A Q16665 1/20 0.33
MRGPRX4 Q96LA9 1/20 0.33
AGTR1 P30556 2/20 0.33
AGTR2 P50052 2/20 0.33
PTGDR2 Q9Y5Y4 1/20 0.33
ROCK1 Q13464 1/20 0.33
TLR8 Q9NR97 1/20 0.33
TLR7 Q9NYK1 1/20 0.33
YTHDC1 Q96MU7 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
SCHEMBL8104852 1.00 CA1 (0.37) CA1CA2CA9PPARGSMN1; SMN2
SCHEMBL8109452 0.90 PPARG (0.48) PPARGSMN1; SMN2AGTR1AGTR2
SCHEMBL8109451 0.90 PPARG (0.48) PPARGSMN1; SMN2AGTR1AGTR2
SCHEMBL8105326 0.89 CA1 (0.38) CA1CA2CA9PPARGSMN1; SMN2
SCHEMBL8109183 0.88 PPARG (0.43) CA1CA2CA9PPARGSMN1; SMN2
SCHEMBL8103395 0.86 AGTR1 (0.41) AGTR1AGTR2
SCHEMBL8095813 0.86 AGTR1 (0.38) CA1CA2CA9PPARGAGTR1
SCHEMBL8095811 0.86 AGTR1 (0.38) CA1CA2CA9PPARGAGTR1
SCHEMBL8109330 0.86 AGTR1 (0.42) AGTR1AGTR2
SCHEMBL8105392 0.86 AGTR1 (0.40) CA1CA2CA9PPARGSMN1; 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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-3098772-B2 2000-10-16 JP claimed
EP-0527851-A1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1993-02-24 EP claimed
WO-1991017148-A1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1991-11-14 WO claimed
EP-0527851-A1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1993-02-24 EP disclosed
US-5098920-A Hypotensive agents and treatment of congestive heart failure G. D. SEARLE & CO. (US) 1992-03-24 US disclosed
WO-1991017148-A1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1991-11-14 WO disclosed