SCHEMBL6996590

SCHEMBL6996590

COc1ccc([S+](C)[O-])cc1C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.47
KDM4E B2RXH2 3/20 0.47
HPGD P15428 2/20 0.47
LCK P06239 1/20 0.46
FYN P06241 1/20 0.46
MAPT P10636 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
APP P05067 1/20 0.43
CA12 O43570 1/20 0.43
CA1 P00915 1/20 0.43
CA2 P00918 1/20 0.43
CA4 P22748 1/20 0.43
CA6 P23280 1/20 0.43
CA7 P43166 1/20 0.43
TPMT P51580 1/20 0.43
CA9 Q16790 1/20 0.43
CA14 Q9ULX7 1/20 0.43
MYC P01106 1/20 0.43
HSD17B10 Q99714 1/20 0.43
MAPK1 P28482 2/20 0.42

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
SCHEMBL6998459 0.85 KDM4E (0.44) ALDH1A1KDM4EHPGDMAPTHSD17B10
SCHEMBL6996141 0.76 MRGPRX4 (0.51) ALDH1A1KDM4EHPGDLCKFYN
SCHEMBL7322411 0.76 CA2 (0.46) ALDH1A1KDM4ECA12CA1CA2
SCHEMBL7322406 0.76 CA2 (0.46) ALDH1A1KDM4ECA12CA1CA2
SCHEMBL8192681 0.76 CYP3A4 (0.41) ALDH1A1KDM4EHSD17B10MRGPRX4LMNA
SCHEMBL10381236 0.76 LCK (0.41) ALDH1A1KDM4ELCKFYNCA12
SCHEMBL18754180 0.75 ALDH1A1 (0.46) ALDH1A1KDM4EHPGDMAPTMAPK1
SCHEMBL10793683 0.75 HPGDS (0.49) ALDH1A1KDM4EHPGDMAPTPOLB
SCHEMBL8902446 0.75 ALDH1A1 (0.49) ALDH1A1KDM4EHPGDLCKFYN
SCHEMBL91954 0.74 CSNK2A1 (0.59) ALDH1A1KDM4EHPGDLCKFYN

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-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
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
US-4673686-A CNS MODIFIERS, ANTI-APOMORPHINE ANTIENETIC ACITIVTY/ SOCIETE D'ETUDES SCIENTIFIQUES ET INDUSTRIELLE DE L'ILE DE FRANCE (FR) 1987-06-16 US disclosed
US-4559349-A TREATMENT OF PHYCHOSIS CIBA GEIGY CORPORATION (US) 1985-12-17 US disclosed
EP-0124476-A1 Carboxamides, process for their preparation and pharmaceutical preparations containing them CIBA-GEIGY AG (CH) 1984-11-07 EP disclosed
EP-0042705-A1 Azabicycloalkane derivatives, their preparation and use BEECHAM GROUP PLC (GB) 1981-12-30 EP disclosed
US-4197243-A ANTIPSYCHOTICS, STRONG CNS DEPRESSANTS YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1980-04-08 US disclosed
US-4097487-A CNS DEPRESSANTS, ANTIPSYCHOTICS YAMANOUCHI PHARMACEUTICAL CO., LTD. (JA) 1978-06-27 US 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 953/4885KDM4E 1512/4885HPGD 639/4885

“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.