SCHEMBL9525002

SCHEMBL9525002

CC1(C)C=C(c2cccc[n+]2[O-])c2cc(C(F)(F)F)ccc2O1

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 2/20 0.52
ABCC8 Q09428 2/20 0.52
KCNJ11 Q14654 2/20 0.52
KCNJ8 Q15842 2/20 0.52
OPRD1 P41143 1/20 0.32
OPRK1 P41145 1/20 0.32
KCNH2 Q12809 1/20 0.32
PPARG P37231 1/20 0.32
PSEN1 P49768 3/20 0.31
PSEN2 P49810 3/20 0.31
APH1B Q8WW43 3/20 0.31
NCSTN Q92542 3/20 0.31
APH1A Q96BI3 3/20 0.31
PSENEN Q9NZ42 3/20 0.31
PPARA Q07869 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
SCHEMBL8121025 0.86 ABCC9 (0.47) ABCC9ABCC8KCNJ11KCNJ8OPRD1
SCHEMBL8311040 0.84 ABCC9 (0.50) ABCC9ABCC8KCNJ11KCNJ8OPRD1
SCHEMBL8123191 0.84 ABCC9 (0.45) ABCC9ABCC8KCNJ11KCNJ8OPRD1
SCHEMBL8796317 0.83 ABCC9 (0.42) ABCC9ABCC8KCNJ11KCNJ8PSEN1
SCHEMBL9525790 0.83 ABCC9 (0.41) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8795157 0.82 ABCC9 (0.44) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL9527732 0.82 ABCC9 (0.41) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8335425 0.81 ABCC9 (0.43) ABCC9ABCC8KCNJ11KCNJ8OPRD1
SCHEMBL6369348 0.79 ABCC9 (0.62) ABCC9ABCC8KCNJ11KCNJ8OPRD1
SCHEMBL8795283 0.79 ABCC9 (0.38) ABCC9ABCC8KCNJ11KCNJ8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0298452-B1 2H-1-BENZOPYRANE DERIVATIVES SUBSTITUTED IN POSITION 4 BY ARYL OR N-HETEROARYL F. HOFFMANN-LA ROCHE AG (CH) 1993-06-30 EP claimed
US-5118694-A Hypotensive agents; treatment for cardiovascular and muscular disorders HOFFMANN-LA ROCHE INC. (US) 1992-06-02 US disclosed
US-4971982-A HYPOTENSIVE AGENTS, CARDIOVASCULAR DISORDERS, SMOOTH MUSCLE DISORDERS HOFFMANN-LA ROCHE INC. (US) 1990-11-20 US disclosed
CN-1030582-A 1-benzopyran derivatives HOFFMANN LA ROCHE (CH) 1989-01-25 CN disclosed