SCHEMBL6998044

SCHEMBL6998044

CCOC(=O)CC(C#N)(CC(=O)OCC)c1ccncc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.42
KDM4E B2RXH2 4/20 0.42
MAPT P10636 4/20 0.42
HPGD P15428 3/20 0.42
SMN1; SMN2 Q16637 3/20 0.42
NPC1 O15118 1/20 0.42
NFKB1 P19838 1/20 0.42
STAT1 P42224 1/20 0.42
RAB9A P51151 1/20 0.42
NFKB2 Q00653 1/20 0.42
RELA Q04206 1/20 0.42
PPID Q08752 1/20 0.41
GAA P10253 4/20 0.40
KMT2A Q03164 3/20 0.39
CDC7 O00311 2/20 0.39
DBF4 Q9UBU7 2/20 0.39
CASP1 P29466 1/20 0.37
TP53 P04637 1/20 0.37
HSD17B10 Q99714 1/20 0.37
TSHR P16473 2/20 0.37

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
SCHEMBL7956668 0.85 NPSR1 (0.47) ALDH1A1KDM4EMAPTSMN1; SMN2NPC1
SCHEMBL11816736 0.85 CYP2C19 (0.40) ALDH1A1KDM4EMAPTHPGDSMN1; SMN2
SCHEMBL2636117 0.85 SMN1; SMN2 (0.46) ALDH1A1KDM4EMAPTSMN1; SMN2PPID
SCHEMBL6992039 0.83 ALDH1A1 (0.41) ALDH1A1KDM4EMAPTHPGDSMN1; SMN2
SCHEMBL31634536 0.82 KMT2A (0.43) ALDH1A1MAPTHPGDSMN1; SMN2GAA
SCHEMBL6996439 0.82 TSHR (0.42) ALDH1A1KDM4EMAPTHPGDSMN1; SMN2
SCHEMBL7001233 0.82 MAPT (0.44) ALDH1A1KDM4EMAPTNPC1RAB9A
SCHEMBL6992755 0.81 SMN1; SMN2 (0.43) ALDH1A1KDM4EMAPTHPGDSMN1; SMN2
SCHEMBL11817831 0.80 LMNA (0.43) ALDH1A1KDM4EHPGDSMN1; SMN2NPC1
SCHEMBL6997548 0.79 ESR1 (0.37) ALDH1A1KDM4ESMN1; SMN2NPC1RAB9A

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 10 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

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 1512/4885MAPT 3666/4885

“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.