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SCHEMBL6597452

SCHEMBL6597452

COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2ccc(C)c(C)c2)cc(OC)c1OC

nearest known ligand 0.48

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ TACR2 P21452 16/20 0.48
▸ KCNH2 Q12809 1/20 0.40
▸ TACR1 P25103 2/20 0.38
▸ TP53 P04637 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ POLB P06746 1/20 0.37
▸ USP2 O75604 1/20 0.37

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
SCHEMBL6597372 0.93 TACR2 (0.49) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6594871 0.92 TACR2 (0.49) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6599761 0.92 TACR2 (0.47) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6597354 0.91 TACR2 (0.59) TACR2TACR1
SCHEMBL6595222 0.91 TACR2 (0.47) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6593670 0.91 TACR2 (0.47) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6595423 0.91 TACR2 (0.50) TACR2KCNH2TACR1
SCHEMBL6604253 0.91 TACR2 (0.46) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6596626 0.90 TACR2 (0.46) TACR2KCNH2TACR1TP53LMNA
SCHEMBL6594547 0.90 TACR2 (0.49) TACR2KCNH2TACR1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0888338-B1 NOVEL SUBSTITUTED N-METHYL-N-(4-(4-(1H-BENZIMIDAZOL-2-YL) 1,4]DIAZEPAN-1-YL)-2-(ARYL)BUTYL)BENZAMIDES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES AVENTIS PHARMA INC (US) 2004-11-17 — — EP disclosed