SCHEMBL555038

SCHEMBL555038

COc1cccc(CCCN(C)C)c1

nearest known ligand 0.66

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AOC3 Q16853 1/20 0.66
CHRM2 P08172 2/20 0.59
CHRM1 P11229 2/20 0.59
CHRM3 P20309 2/20 0.59
TAAR1 Q96RJ0 1/20 0.59
CALM1 P0DP23 1/20 0.57
CAMKK2 Q96RR4 1/20 0.57
MTNR1A P48039 1/20 0.54
MTNR1B P49286 1/20 0.54
SIGMAR1 Q99720 3/20 0.53
ACHE P22303 1/20 0.51
HDAC1 Q13547 1/20 0.51
HDAC6 Q9UBN7 1/20 0.51

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
SCHEMBL44276 0.89 AOC3 (0.75) AOC3CHRM2CHRM1CHRM3TAAR1
Hydrochloric Acid SCHEMBL8508344 0.88 AOC3 (0.73) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL29986862 0.85 TAAR1 (0.71) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL21002162 0.85 TAAR1 (0.71) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL21002016 0.85 TAAR1 (0.71) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL21002124 0.83 TAAR1 (0.69) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL18762842 0.83 SIGMAR1 (0.61) AOC3CHRM2CHRM1TAAR1SIGMAR1
SCHEMBL11222500 0.82 CHRM2 (0.63) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL18122711 0.82 AOC3 (0.75) AOC3CHRM2CHRM1CHRM3TAAR1
SCHEMBL8704024 0.81 ABCB1 (0.60) ACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130165428-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-06-27 US claimed
US-20120252782-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions BOEHRINGER INGELHEIM PHARMA GMBH AND CO. KG (DE) 2012-10-04 US claimed
US-20120035158-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions BOEHRINGER INGELHEIM PHARMA GMBH AND CO. KG (DE) 2012-02-09 US claimed
US-20110144083-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-16 US claimed
US-20100173916-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-07-08 US claimed
US-20060205711-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-09-14 US 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
US-20020198205-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-12-26 US 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 disclosed
US-20130165428-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-06-27 US disclosed
US-20120252782-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions BOEHRINGER INGELHEIM PHARMA GMBH AND CO. KG (DE) 2012-10-04 US disclosed
US-20120252783-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA & CO. KG (DE) 2012-10-04 US disclosed
US-20120040982-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA & CO. KG (DE) 2012-02-16 US disclosed
US-20100173916-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-07-08 US disclosed
US-20060247226-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS HIMMELSBACH FRANK 2006-11-02 US disclosed
US-20060205711-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-09-14 US disclosed
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 disclosed
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 disclosed
US-20020198205-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-12-26 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 (13 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-20110144083-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20040087587-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 AOC3 1745/4885CHRM2 1408/4885CHRM1 805/4885
US-20130165428-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20120252783-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 AOC3 1303/4885CHRM2 800/4885CHRM1 607/4885
US-20100173916-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20060205711-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20120035158-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20060247226-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20120252782-A1 Xanthine Derivatives, the Preparation Thereof and Their Use as Pharmaceutical Compositions DPP4, DPP3, DPP7 AOC3 1278/4885CHRM2 599/4885CHRM1 334/4885
US-20140057901-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 AOC3 1303/4885CHRM2 800/4885CHRM1 607/4885
US-20020198205-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 AOC3 1745/4885CHRM2 1408/4885CHRM1 805/4885
US-20120040982-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 AOC3 1303/4885CHRM2 800/4885CHRM1 607/4885
US-20040077645-A1 Dipeptidyl aminopeptidase inhibitors; diabetes mellitus, arthritis, obesity, allograft transplantation and osteoporosis treatment DPP4, DPP3, DPP7 AOC3 1362/4885CHRM2 2991/4885CHRM1 2385/4885

“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.