SCHEMBL8105062

SCHEMBL8105062

CC(C)Cc1nc(CC(C)C)n(Cc2ccc(Cc3cccc(-c4nnn[nH]4)c3)cc2)n1

nearest known ligand 0.34

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 2/20 0.34
AGTR2 P50052 2/20 0.34
CNR2 P34972 2/20 0.32
MGLL Q99685 2/20 0.31
CNR1 P21554 1/20 0.30
TRPV1 Q8NER1 1/20 0.30
PLA2G10 O15496 3/20 0.30
PLA2G2A P14555 3/20 0.30
PLA2G1B P04054 1/20 0.30
PLA2G5 P39877 1/20 0.30
PLA2G2C Q5R387 1/20 0.30
PLA2G12B Q9BX93 1/20 0.30
PLA2G12A Q9BZM1 1/20 0.30
PLA2G2F Q9BZM2 1/20 0.30
PLA2G3 Q9NZ20 1/20 0.30
PLA2G2E Q9NZK7 1/20 0.30
PLA2G2D Q9UNK4 1/20 0.30

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
SCHEMBL8105217 0.93 AGTR1 (0.34) AGTR1AGTR2CNR2
SCHEMBL8109296 0.93 AGTR1 (0.38) AGTR1AGTR2
SCHEMBL8095792 0.91 AGTR1 (0.44) AGTR1AGTR2
SCHEMBL8103136 0.90 AGTR1 (0.36) AGTR1AGTR2CNR2MGLLCNR1
SCHEMBL8096084 0.87 AGTR1 (0.37) AGTR1AGTR2CNR2
SCHEMBL8111086 0.86 AGTR1 (0.32) AGTR1AGTR2
SCHEMBL8105567 0.85 AGTR1 (0.36) AGTR1AGTR2
SCHEMBL8104779 0.85 AGTR1 (0.30) AGTR1AGTR2
SCHEMBL8109465 0.85 AGTR1 (0.31) AGTR1AGTR2
SCHEMBL8105251 0.84 AGTR1 (0.39) AGTR1AGTR2

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