SCHEMBL557457

SCHEMBL557457

C=CC[N]C(=O)OC(C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.35
HPGD P15428 1/20 0.35
HDAC6 Q9UBN7 2/20 0.31
DGAT1 O75907 1/20 0.30
HDAC3 O15379 1/20 0.30
HDAC1 Q13547 1/20 0.30
HDAC2 Q92769 1/20 0.30
HDAC8 Q9BY41 1/20 0.30

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
SCHEMBL967501 0.73 DGAT1 (0.34) ALDH1A1HDAC6DGAT1HDAC3HDAC1
SCHEMBL4254567 0.73
SCHEMBL7535237 0.72
SCHEMBL7359482 0.71
SCHEMBL24669637 0.71 SMN1; SMN2 (0.35) ALDH1A1HPGD
SCHEMBL1752490 0.70 CA12 (0.34) ALDH1A1DGAT1
SCHEMBL4033322 0.70 CYP3A4 (0.39) ALDH1A1
SCHEMBL8576033 0.68 DGAT1 (0.31) DGAT1
SCHEMBL1101944 0.68 LMNA (0.42) ALDH1A1HDAC6DGAT1HDAC3HDAC1
SCHEMBL2874745 0.67

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 77 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 claimed
US-20140057901-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2014-02-27 US claimed
EP-2298769-B1 Xanthin derivatives, their production and utilisation as medicine BOEHRINGER INGELHEIM PHARMA (DE) 2013-10-30 EP claimed
EP-1953162-B9 Xanthin derivatives, their production and utilisation as medicine BOEHRINGER INGELHEIM PHARMA (DE) 2012-10-31 EP claimed
US-20120252783-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA & CO. KG (DE) 2012-10-04 US claimed
EP-1953162-B1 Xanthin derivatives, their production and utilisation as medicine BOEHRINGER INGELHEIM PHARMA (DE) 2012-06-20 EP claimed
EP-1492536-B1 4-(N-PHENYLAMINO)-QUINAZOLINES / QUINOLINES AS TYROSINE KINASE INHIBITORS BOEHRINGER INGELHEIM PHARMA (DE) 2012-05-09 EP claimed
US-20120040982-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA & CO. KG (DE) 2012-02-16 US claimed
US-20110144095-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA & CO. KG (DE) 2011-06-16 US claimed
US-20110136806-A1 Bicyclic heterocycles, pharmaceutical compositions containing these compounds, the use thereof and processes for the preparation thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-09 US claimed
EP-1670781-A1 QUINOLINE DERIVATIVES AND QUINAZOLINE DERIVATIVES, MEDICAMENTS CONTAINING SAID COMPOUNDS, USE THEREOF, AND METHOD FOR THE PRODUCTION THEREOF Boehringer Ingelheim International GmbH (DE) 2006-06-21 EP claimed
US-20060004074-A1 New imidazoles and triazoles, their preparation, and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-05 US claimed
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 claimed
US-20050203095-A1 Imidazopyridazinediones, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-15 US claimed
WO-2005033096-A1 QUINOLINE DERIVATIVES AND QUINAZOLINE DERIVATIVES, MEDICAMENTS CONTAINING SAID COMPOUNDS, USE THEREOF, AND METHOD FOR THE PRODUCTION THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-04-14 WO claimed
EP-1492536-A1 4-(N-PHENYLAMINO)-QUINAZOLINES / QUINOLINES AS TYROSINE KINASE INHIBITORS Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2005-01-05 EP claimed
US-20040087587-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 US claimed
US-20040077645-A1 Dipeptidyl aminopeptidase inhibitors; diabetes mellitus, arthritis, obesity, allograft transplantation and osteoporosis treatment BOEHRINGER INGELHEIM PHARMA GMBH & CO KG (DE) 2004-04-22 US claimed
WO-2003082290-A1 4-(N-PHENYLAMINO)-QUINAZOLINES / QUINOLINES AS TYROSINE KINASE INHIBITORS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-10-09 WO claimed
US-20020198205-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-12-26 US claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (10 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-20110144095-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 363/4885HPGD 1309/4885HDAC6 2734/4885
US-20040087587-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 187/4885HPGD 1405/4885HDAC6 2722/4885
US-20120252783-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 363/4885HPGD 1309/4885HDAC6 2734/4885
US-20050203095-A1 Imidazopyridazinediones, their preparation and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 268/4885HPGD 2379/4885HDAC6 783/4885
US-20060004074-A1 New imidazoles and triazoles, their preparation, and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 618/4885HPGD 2860/4885HDAC6 188/4885
US-20110136806-A1 Bicyclic heterocycles, pharmaceutical compositions containing these compounds, the use thereof and processes for the preparation thereof RET, BPHL, REN ALDH1A1 1325/4885HPGD 171/4885HDAC6 2190/4885
US-20140057901-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 ALDH1A1 363/4885HPGD 1309/4885HDAC6 2734/4885
US-20020198205-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 187/4885HPGD 1405/4885HDAC6 2722/4885
US-20120040982-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 ALDH1A1 363/4885HPGD 1309/4885HDAC6 2734/4885
US-20040077645-A1 Dipeptidyl aminopeptidase inhibitors; diabetes mellitus, arthritis, obesity, allograft transplantation and osteoporosis treatment DPP4, DPP3, DPP7 ALDH1A1 178/4885HPGD 2505/4885HDAC6 3138/4885

“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.