SCHEMBL6761809

SCHEMBL6761809

COC(=O)c1cc([N+](=O)[O-])ccc1SC

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.54
PKM P14618 3/20 0.54
CRHBP P24387 1/20 0.54
CRHR2 Q13324 1/20 0.54
MAPT P10636 4/20 0.51
KMT2A Q03164 4/20 0.50
MEN1 O00255 3/20 0.50
CACNA1C Q13936 1/20 0.47
LMNA P02545 1/20 0.46
POLB P06746 1/20 0.46
HTT P42858 2/20 0.44
TDP1 Q9NUW8 2/20 0.44
CTSV O60911 1/20 0.44
CTSL P07711 1/20 0.44
NPC1 O15118 1/20 0.44
HSP90AA1 P07900 1/20 0.44
PAX8 Q06710 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
L3MBTL1 Q9Y468 2/20 0.43
TSHR P16473 1/20 0.43

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
SCHEMBL6760208 0.84 ALDH1A1 (0.46) ALDH1A1PKMCRHBPCRHR2MAPT
SCHEMBL6553716 0.83 ALDH1A1 (0.58) ALDH1A1PKMCRHBPCRHR2MAPT
SCHEMBL1403472 0.82 ALDH1A1 (0.56) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL30203403 0.82 ALDH1A1 (0.56) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL4438704 0.82 ALDH1A1 (0.46) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL9661171 0.82 ALDH1A1 (0.50) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL11797500 0.82 ALDH1A1 (0.62) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL9661167 0.82 ALDH1A1 (0.48) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL6935214 0.81 GAA (0.46) ALDH1A1PKMMAPTKMT2AMEN1
SCHEMBL6756967 0.81 POLB (0.52) ALDH1A1MAPTKMT2AMEN1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6720424-B1 VEGF (VASCULAR ENDOTHELIAL GROWTH FACTOR) RECEPTOR ANTAGONISTS AND ANGIOGENESIS INHIBITORS SUPPRESS VASCULAR HYPERPERMEABILITY; PHENYLALKYLCARBONYL SUBSTITUENT ON THE AMINO TAISHO PHARMACEUTICAL CO., LTD. (JP) 2004-04-13 US disclosed
EP-0920425-B1 SUBSTITUTED 4-(1H-BENZIMIDAZOL-2-YL-AMINO)PIPERIDINES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES AVENTIS PHARMA INC (US) 2003-02-19 EP disclosed
EP-0874843-B1 SUBSTITUTED 4-(1H-BENZIMIDAZOL-2-YL) 1,4]DIAZEPANES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES AVENTIS PHARMA INC (US) 2002-08-07 EP disclosed
US-6423704-B2 CROHN'S DISEAS, ANTIULCER AGENTS, ASTHMA, EMESIS AVENTIS PHARMACEUTICALS INC. 2002-07-23 US disclosed
EP-1193246-A1 AMINOBENZOIC ACID DERIVATIVES TAISHO PHARMACEUTICAL CO., LTD (JP) 2002-04-03 EP disclosed
US-20010034343-A1 Novel substituted 4-(1H-benzimidazol-2-yl) [1,4]diazepanes useful for the treatment of allergic diseases AVENTIS PHARMACEUTICALS INC. 2001-10-25 US disclosed
US-6211199-B1 HISTAMINE AND TACHYKININ RECEPTOR ANTAGONISTS; ANTIASTHMATICS, ANTIEMETICS; RESPIRATORY SYSTEM DISORDERS, INFLAMMATORY BOWEL DISEASE, CONJUNCTIVITIS AVENTIS PHARMACEUTICALS INC. 2001-04-03 US disclosed
US-6194406-B1 HISTAMINE RECEPTOR ANTAGONISTS; TACHYKININ RECEPTOR ANTAGONISTS; ASTHMA; BRONCHITIS; INFLAMMATORY BOWEL DISEASES, INCLUDING CROHN'S DISEASE AND ULCERATIVE COLITIS; SEASONAL RHINITIS; SINUSITIS; ANTIALLERGENS; EMETIC AGENTS AVENTIS PHARMACEUTICALS INC. 2001-02-27 US disclosed
EP-0920425-A1 SUBSTITUTED 4-(1H-BENZIMIDAZOL-2-YL-AMINO)PIPERIDINES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES HOECHST MARION ROUSSEL, INC. (US) 1999-06-09 EP disclosed
EP-0874843-A1 NOVEL SUBSTITUTED 4-(1H-BENZIMIDAZOL-2-YL) 1,4]DIAZEPANES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES HOECHST MARION ROUSSEL, INC. (US) 1998-11-04 EP disclosed
WO-1997022604-A1 NOVEL SUBSTITUTED 4-(1H-BENZIMIDAZOL-2-YL)[1,4]DIAZEPANES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES HOECHST MARION ROUSSEL, INC. (US) 1997-06-26 WO disclosed
WO-1997019074-A1 SUBSTITUTED 4-(1H-BENZIMIDAZOL-2-YL-AMINO)PIPERIDINES USEFUL FOR THE TREATMENT OF ALLERGIC DISEASES HOECHST MARION ROUSSEL, INC. (US) 1997-05-29 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20010034343-A1 Novel substituted 4-(1H-benzimidazol-2-yl) [1,4]diazepanes useful for the treatment of allergic diseases HRH4, HRH2, HRH1 ALDH1A1 953/4885PKM 2920/4885CRHBP 816/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.