SCHEMBL8313863

SCHEMBL8313863

CCc1ccc2c(c1)C(c1cccc[n+]1[O-])=CC(C)(C)CO2

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 2/20 0.38
ABCC8 Q09428 2/20 0.38
KCNJ11 Q14654 2/20 0.38
KCNJ8 Q15842 2/20 0.38
PARP1 P09874 1/20 0.34
NPC1 O15118 1/20 0.31
ALDH1A1 P00352 1/20 0.31
LMNA P02545 1/20 0.31
MAPT P10636 1/20 0.31
MAPK1 P28482 1/20 0.31
RAB9A P51151 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
L3MBTL1 Q9Y468 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
SCHEMBL8315085 0.88 ABCC9 (0.36) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8314327 0.85 ABCC9 (0.40) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8310464 0.85 ABCC9 (0.41) ABCC9ABCC8KCNJ11KCNJ8MAPT
SCHEMBL8312815 0.84 ABCC9 (0.39) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8310409 0.84 ABCC9 (0.39) ABCC9ABCC8KCNJ11KCNJ8ALDH1A1
SCHEMBL8316384 0.83 ABCC9 (0.41) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8311451 0.83 HTR2B (0.39) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8314045 0.83 ABCC9 (0.36) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8315406 0.82 ABCC9 (0.38) ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL8315805 0.82 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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0626954-B1 BENZOCYCLOHEPTENES, BENZOXEPINES AND BENZOTHIEPINES MERCK PATENT GMBH (DE) 1999-03-17 EP claimed
EP-0626954-B1 BENZOCYCLOHEPTENES, BENZOXEPINES AND BENZOTHIEPINES MERCK PATENT GMBH (DE) 1999-03-17 EP disclosed
US-5652252-A POTASSIUM CHANNEL ACTIVATORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1997-07-29 US disclosed
US-5602152-A POTASSIUM CHANNEL MODULATOR MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1997-02-11 US disclosed
WO-1994013658-A2 BENZOCYCLOHEPTENES, BENZOXEPINES AND BENZOTHIEPINES MERCK PATENT GMBH (DE) 1994-06-23 WO disclosed