SCHEMBL6596161

SCHEMBL6596161

COc1cc(C(=O)N(C)CC(CCS(C)(=O)=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 1/20 0.44
HTT P42858 3/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
LMNA P02545 1/20 0.41
KMT2A Q03164 1/20 0.39
NR2F2 P24468 1/20 0.39
RAB9A P51151 1/20 0.39
NR1I2 O75469 1/20 0.38
CHRM2 P08172 1/20 0.38
ADORA3 P0DMS8 1/20 0.38
ADRA2B P18089 1/20 0.38
SLC6A4 P31645 1/20 0.38
OPRM1 P35372 1/20 0.38
OPRD1 P41143 1/20 0.38
OPRK1 P41145 1/20 0.38
CHRNA4 P43681 1/20 0.38
SLC6A3 Q01959 1/20 0.38
PDE4D Q08499 1/20 0.38
KCNH2 Q12809 1/20 0.38
SOS1 Q07889 1/20 0.38

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
SCHEMBL6598631 0.89 TACR1 (0.47) TACR1HTTSMN1; SMN2LMNAKMT2A
SCHEMBL6597155 0.86 MAPK1 (0.42) TACR1SMN1; SMN2LMNAKMT2ANR1I2
SCHEMBL6595379 0.86 CCR5 (0.40) TACR1LMNAKMT2ARAB9AMAPT
SCHEMBL6596131 0.83 TUBB4A (0.40) SMN1; SMN2KMT2AKCNH2MAPT
SCHEMBL6599606 0.82 TACR1 (0.42) TACR1HTTSMN1; SMN2LMNAKMT2A
SCHEMBL6596708 0.82 L3MBTL1 (0.40) TACR1LMNAKMT2A
SCHEMBL6591924 0.82 TUBB4A (0.43) KMT2A
SCHEMBL6597752 0.81 HSD17B10 (0.46) LMNACYP1A2CYP2C19
SCHEMBL6595186 0.81 TACR2 (0.47) TACR1
SCHEMBL6593722 0.81 LMNA (0.42) TACR1SMN1; SMN2LMNAKMT2AMAPT

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 11 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-0882038-B1 SUBSTITUTED N-METHYL-N-(4-(PIPERIDIN-1-YL)-2-(ARYL)BUTYL)BENZAMIDES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES AVENTIS PHARMA INC (US) 2002-12-18 EP disclosed
EP-0888336-B1 NOVEL SUBSTITUTED N-METHYL-N-(4-(4-(1H-BENZIMIDAZOL-2-YL-AMINO)P IPERIDIN-1-YL)-2-(ARYL)BUTYL)BENZAMIDES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES AVENTIS PHARMA INC (US) 2002-08-07 EP disclosed
US-6297259-B1 HISTAMINE RECEPTOR ANTAGONISTS AND TACHYKININ RECEPTOR ANTAGONISTS. AVENTIS PHARMACEUTICALS INC. 2001-10-02 US disclosed
US-5998439-A RESPIRATORY SYSTEM DISORDERS Hoescht Marion Roussel, Inc. (US) 1999-12-07 US disclosed
US-5932571-A 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) 1999-08-03 US disclosed
US-5922737-A Substituted N-methyl-N-(4-(4-(1H-Benzimidazol-2-YL-amino) piperidin-1-YL)-2-(arlyl) butyl) benzamides useful for the treatment of allergic diseases HOECHST MARION ROUSSEL, INC. (US) 1999-07-13 US 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
EP-0882038-A1 NOVEL SUBSTITUTED N-METHYL-N-(4-(PIPERIDIN-1-YL)-2-(ARYL)BUTYL)BENZAMIDES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES HOECHST MARION ROUSSEL, INC. (US) 1998-12-09 EP disclosed
WO-1997030990-A1 NOVEL SUBSTITUTED N-METHYL-N-(4-(PIPERIDIN-1-YL)-2-(ARYL)BUTYL)BENZAMIDES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES HOECHST MARION ROUSSEL, INC. (US) 1997-08-28 WO 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