SCHEMBL2073181

SCHEMBL2073181

[CH2]c1ccc(C#N)c2ccccc12

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
IMPDH2 P12268 3/20 0.52
IMPDH1 P20839 2/20 0.52
AR P10275 7/20 0.47
KDM4E B2RXH2 2/20 0.41
ALDH1A1 P00352 2/20 0.41
GAA P10253 2/20 0.41
MAPT P10636 2/20 0.41
MEN1 O00255 1/20 0.41
CACNA1B Q00975 1/20 0.41
APBA1 Q02410 1/20 0.41
KMT2A Q03164 1/20 0.41
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CYP19A1 P11511 1/20 0.39
TSHR P16473 1/20 0.38
NCOA3 Q9Y6Q9 1/20 0.38
SLC22A12 Q96S37 1/20 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
SCHEMBL29489135 0.85 IMPDH2 (0.64) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL151936 0.85 IMPDH2 (0.64) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL11193357 0.83 IMPDH2 (0.61) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL11228244 0.80 IMPDH2 (0.59) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL16917824 0.78 IMPDH2 (0.57) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL11806091 0.77 ALDH1A1 (0.39) KDM4EALDH1A1GAAMAPTMEN1
SCHEMBL5251700 0.77 KDM4E (0.49) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL11200010 0.76 IMPDH2 (0.55) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL5250990 0.75 ALDH1A1 (0.41) IMPDH2IMPDH1ARKDM4EALDH1A1
SCHEMBL29489124 0.75 CA1 (0.54) IMPDH2IMPDH1ARKDM4EALDH1A1

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1761517-B1 NOVEL IMIDAZOLES AND TRIAZOLES, THE PRODUCTION THEREOF, AND THE USE OF THE SAME AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2014-09-24 EP disclosed
US-7906539-B2 e.g. 1-(but-2-ynyl)-2-(3-amino-piperidin-1-yl)-5-(naphth-1-ylmethylaminocarbonyl)-1H-imidazole; dipeptidylpeptidase-IV inhibitor; antidiabetic, anticarcinogenic, antiinflammatory agent; autoimmune, neurodegenerative diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-15 US disclosed
US-20090088569-A1 2-AMINO-IMIDAZO[4,5-D]PYRIDAZIN-4-ONES, THEIR PREPARATION, AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS ECKHARDT MATTHIAS 2009-04-02 US disclosed
US-7495003-B2 8-(3-amino-piperidin-1-yl)-7-(but-2-ynyl)-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-02-24 US disclosed
US-7495002-B2 3-methyl-7-butinyl-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-02-24 US disclosed
US-7476671-B2 2-amino-imidazo[4,5-d]pyridazin-4-ones, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-01-13 US disclosed
US-7470716-B2 Imidazoles and triazoles, their preparation, and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-12-30 US disclosed
US-20080312243-A1 IMIDAZOLES AND TRIAZOLES, THEIR PREPARATION, AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS ECKHARDT MATTHIAS 2008-12-18 US disclosed
US-7432262-B2 Imidazopyridazinediones, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-07 US disclosed
US-7393847-B2 Imidazopyridazinediones, their preparation and their use as pharmaceutical compositions BOEHRINGER INGLEHEIM INTERNATIONAL GMBH (DE) 2008-07-01 US disclosed
US-20060004074-A1 New imidazoles and triazoles, their preparation, and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-05 US disclosed
WO-2006000354-A1 NOVEL IMIDAZOLES AND TRIAZOLES, THE PRODUCTION THEREOF, AND THE USE OF THE SAME AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-05 WO disclosed
US-20050234235-A1 2-Amino-imidazo[4,5-d]pyridazin-4-ones, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 US disclosed
WO-2005097798-A1 NOVEL 2-AMINO-IMIDAZO[4,5-D]PYRIDAZIN-4-ONES AND 2-AMINO-IMIDAZO[4,5-C]PYRIDIN-4-ONES, PRODUCTION AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 WO disclosed
WO-2005087774-A1 IMIDAZOPYRIDAZINE DIONES, THE PRODUCTION THEREOF, AND THE USE OF THE SAME AS A MEDICAMENT BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-22 WO disclosed
US-20050203095-A1 Imidazopyridazinediones, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-15 US disclosed
US-5935976-A Antiviral ethers of aspartate protease substrate isosteres NOVARTIS CORPORATION (US) 1999-08-10 US disclosed
US-5807891-A RETROVIRUSES NOVARTIS AG (CH) 1998-09-15 US disclosed
US-5663200-A CARBAMOYL PEPTIDE DERIVATIVES AS VIRICIDES CIBA-GEIGY CORPORATION (US) 1997-09-02 US disclosed
EP-0708085-A2 Antiviral ethers of aspartate protease substrate isosteres CIBA-GEIGY AG (CH) 1996-04-24 EP 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 (5 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-20050234235-A1 2-Amino-imidazo[4,5-d]pyridazin-4-ones, their preparation and their use as pharmaceutical compositions DPP4, DPP3, DPP8 IMPDH2 329/4885IMPDH1 346/4885AR 2207/4885
US-20090088569-A1 2-AMINO-IMIDAZO[4,5-D]PYRIDAZIN-4-ONES, THEIR PREPARATION, AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 IMPDH2 316/4885IMPDH1 318/4885AR 2040/4885
US-20050203095-A1 Imidazopyridazinediones, their preparation and their use as pharmaceutical compositions DPP4, DPP3, DPP7 IMPDH2 300/4885IMPDH1 181/4885AR 2664/4885
US-20060004074-A1 New imidazoles and triazoles, their preparation, and their use as pharmaceutical compositions DPP4, DPP3, DPP7 IMPDH2 517/4885IMPDH1 225/4885AR 3185/4885
US-20080312243-A1 IMIDAZOLES AND TRIAZOLES, THEIR PREPARATION, AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 IMPDH2 493/4885IMPDH1 218/4885AR 2926/4885

“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.