SCHEMBL6996232

SCHEMBL6996232

COC(=O)CC(C#N)(CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
BACE1 P56817 1/20 0.33
RECQL P46063 1/20 0.32
MMP8 P22894 1/20 0.32
KMT2A Q03164 3/20 0.32
NPY5R Q15761 1/20 0.32
KDM4E B2RXH2 1/20 0.32
LMNA P02545 1/20 0.32
MEN1 O00255 2/20 0.32
USP2 O75604 1/20 0.32
POLB P06746 1/20 0.32
MAPT P10636 1/20 0.32
HPGD P15428 1/20 0.32
ALOX15 P16050 1/20 0.32
TSHR P16473 1/20 0.32
ALOX12 P18054 1/20 0.32
RAB9A P51151 1/20 0.32

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
SCHEMBL6987998 0.81 ALDH1A1 (0.40) ALDH1A1CYP3A4CYP2C9CYP2C19RECQL
SCHEMBL6990726 0.79 CYP3A4 (0.33) ALDH1A1CYP3A4CYP2C9CYP2C19MAPT
SCHEMBL24137651 0.70 ADRB2 (0.39) ALDH1A1KDM4ELMNAPOLBMAPT
SCHEMBL8720374 0.70 HCRTR2 (0.41) ALDH1A1KDM4EMAPTTSHRL3MBTL1
SCHEMBL329060 0.68 PPARG (0.38) KMT2AL3MBTL1
SCHEMBL4952008 0.68 ALDH1A1 (0.49) ALDH1A1CYP3A4CYP2C9CYP2C19RECQL
Ammonia Solution, Strong SCHEMBL28391244 0.66 ALDH1A1 (0.47) ALDH1A1CYP3A4CYP2C9CYP2C19RECQL
SCHEMBL21961911 0.66 ALDH1A1 (0.47) ALDH1A1CYP3A4CYP2C9CYP2C19RECQL
SCHEMBL10029379 0.65 SMN1; SMN2 (0.44) ALDH1A1CYP3A4CYP2C9CYP2C19RECQL
SCHEMBL4956054 0.65 CA12 (0.50) ALDH1A1KDM4ELMNAPOLBMAPT

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 953/4885CYP3A4 487/4885CYP2C9 803/4885

“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.