SCHEMBL6553716

SCHEMBL6553716

CSc1ccc([N+](=O)[O-])cc1C(=O)O

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.58
MAPT P10636 4/20 0.58
CYP3A4 P08684 1/20 0.54
ALOX15 P16050 1/20 0.54
TDP1 Q9NUW8 1/20 0.54
HTT P42858 2/20 0.54
TP53 P04637 1/20 0.54
KMT2A Q03164 4/20 0.50
MEN1 O00255 3/20 0.50
CTSV O60911 2/20 0.50
CTSL P07711 2/20 0.50
SMN1; SMN2 Q16637 1/20 0.49
PKM P14618 1/20 0.48
CRHBP P24387 1/20 0.48
CRHR2 Q13324 1/20 0.48
SORT1 Q99523 1/20 0.47
GAA P10253 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.46
TXNRD1 Q16881 1/20 0.46
TXNRD3 Q86VQ6 1/20 0.46

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
SCHEMBL2728411 0.87 ALDH1A1 (0.58) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL4639794 0.86 ALDH1A1 (0.57) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL16960679 0.85 MAPT (0.49) ALDH1A1MAPTTDP1HTTTP53
SCHEMBL13631865 0.83 ALDH1A1 (0.54) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL3464421 0.83 ALDH1A1 (0.54) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL6761809 0.83 ALDH1A1 (0.54) ALDH1A1MAPTTDP1HTTKMT2A
SCHEMBL3861678 0.83 ALDH1A1 (0.62) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL28168037 0.83 HTT (0.57) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL3480941 0.82 ALDH1A1 (0.53) ALDH1A1MAPTCYP3A4ALOX15TDP1
SCHEMBL8240087 0.81 MAPT (0.47) ALDH1A1MAPTCYP3A4ALOX15TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3849972-A1 IMMUNOMODULATORS, COMPOSITIONS AND METHODS THERE OF Betta Pharmaceuticals Co., Ltd (CN) 2021-07-21 EP disclosed
WO-2020052650-A1 IMMUNOMODULATORS, COMPOSITIONS AND METHODS THERE OF BETTA PHARMACEUTICALS CO., LTD (CN) 2020-03-19 WO disclosed
WO-2007076431-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-07-05 WO disclosed
US-6777575-B2 BY REACTING AN ALKYLMERCAPTAN WITH THE CORRESPONDING 2-HALO OR 2-NITRO BENZOIC ACID DERIVATIVE; USEFUL AS INTERMEDIATES TO HERBICIDES RHONE-POULENC AGRO (FR) 2004-08-17 US disclosed
EP-0994851-B1 PROCESS FOR THE PREPARATION OF 2-ALKYLTHIO BENZOIC ACID DERIVATIVES BAYER CROPSCIENCE SA (FR) 2004-02-18 EP 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-20020103396-A1 PROCESS FOR THE PREPARATION OF 2-ALKYLTHIO BENZOIC ACID DERIVATIVES RHONE-POULENC AGRO (FR) 2002-08-01 US disclosed
US-6423704-B2 CROHN'S DISEAS, ANTIULCER AGENTS, ASTHMA, EMESIS AVENTIS PHARMACEUTICALS INC. 2002-07-23 US 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 (2 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 953/4885MAPT 3666/4885CYP3A4 487/4885
US-20020103396-A1 PROCESS FOR THE PREPARATION OF 2-ALKYLTHIO BENZOIC ACID DERIVATIVES HAX1, BRIX1, SFXN1 ALDH1A1 692/4885MAPT 3809/4885CYP3A4 953/4885

“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.