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SCHEMBL7809934

SCHEMBL7809934

CCCCOC(=O)N=C(N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CC(NC(=O)C(F)(F)F)C(=O)OC)C(C)C)cc2C)cc1

nearest known ligand 0.31

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ NR1I2 O75469 1/20 0.31
▸ F2 P00734 1/20 0.31
▸ ADORA3 P0DMS8 1/20 0.31
▸ SLC6A2 P23975 1/20 0.31
▸ AGTR1 P30556 1/20 0.31
▸ SLC6A3 Q01959 1/20 0.31
▸ SCN5A Q14524 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
SCHEMBL7808327 0.87 ALDH1A1 (0.33) NR1I2F2ADORA3SLC6A2AGTR1
SCHEMBL7677060 0.86 ITGB3 (0.32) F2
SCHEMBL7806860 0.81 NR1I2 (0.33) NR1I2F2ADORA3SLC6A2AGTR1
SCHEMBL7799479 0.78 NR1I2 (0.36) NR1I2F2ADORA3SLC6A2AGTR1
SCHEMBL7808328 0.77 NR1I2 (0.42) NR1I2F2ADORA3SLC6A2AGTR1
SCHEMBL6565317 0.76 ITGB3 (0.33) F2
SCHEMBL7808317 0.72 NR1I2 (0.40) NR1I2F2ADORA3SLC6A2AGTR1
SCHEMBL6563357 0.71 ITGB3 (0.36) F2
SCHEMBL7809949 0.70 SLC6A3 (0.42) NR1I2F2ADORA3SLC6A2AGTR1
SCHEMBL7806909 0.70 ALDH1A1 (0.39) NR1I2F2ADORA3SLC6A2AGTR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140802-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM KG (DE) 2001-10-10 — — EP disclosed
WO-2000035859-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-06-22 — — WO disclosed