SCHEMBL6594153

SCHEMBL6594153

COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2ccccc2)cc(OC)c1OC

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HRH1 P35367 3/20 0.45
TACR2 P21452 5/20 0.40
MAPT P10636 4/20 0.38
TSHR P16473 2/20 0.38
TACR1 P25103 1/20 0.37
ALDH1A1 P00352 2/20 0.37
LMNA P02545 2/20 0.37
SLC29A1 Q99808 1/20 0.37
MEN1 O00255 1/20 0.36
GAA P10253 1/20 0.36
HTT P42858 1/20 0.36
KMT2A Q03164 1/20 0.36
ABCC1 P33527 1/20 0.36
TDP1 Q9NUW8 1/20 0.35

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
SCHEMBL6597240 0.96 HRH1 (0.42) HRH1TACR2MAPTTSHRTACR1
SCHEMBL6595781 0.96 HRH1 (0.42) HRH1TACR2MAPTTSHRTACR1
SCHEMBL6596435 0.95 HRH1 (0.43) HRH1TACR2MAPTTACR1MEN1
SCHEMBL6596301 0.95 HRH1 (0.42) HRH1TACR2MAPTTSHRALDH1A1
SCHEMBL6595348 0.94 HRH1 (0.42) HRH1TACR2MAPTTSHRALDH1A1
SCHEMBL6596376 0.94 HRH1 (0.42) HRH1TACR2MAPTTACR1ALDH1A1
SCHEMBL8446106 0.94 HRH1 (0.41) HRH1TACR2MAPTALDH1A1LMNA
SCHEMBL6596511 0.94 HRH1 (0.43) HRH1TACR2TACR1
SCHEMBL6598213 0.93 HRH1 (0.41) HRH1TACR2MAPTTSHRTACR1
SCHEMBL6596218 0.93 HRH1 (0.42) HRH1TACR2MAPTTACR1ALDH1A1

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 3 patents. 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
EP-0888338-A1 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 HOECHST MARION ROUSSEL, INC. (US) 1999-01-07 EP disclosed
WO-1997030991-A1 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 HOECHST MARION ROUSSEL, INC. (US) 1997-08-28 WO disclosed