SCHEMBL638089

SCHEMBL638089

CC1=NC(C(F)(F)F)Cc2ccccc21

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 10/20 0.41
NOS2 P35228 7/20 0.41
ACHE P22303 1/20 0.37
PNMT P11086 1/20 0.35
TSHR P16473 1/20 0.34
HTR2A P28223 1/20 0.34
METAP1 P53582 2/20 0.32
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
CYP2D6 P10635 1/20 0.31
HPGD P15428 1/20 0.31
HTR1A P08908 1/20 0.31
DRD2 P14416 1/20 0.31
CYP19A1 P11511 1/20 0.31

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
SCHEMBL9569693 0.79 NOS3 (0.38) NOS3NOS2ACHEPNMTTSHR
SCHEMBL3248266 0.79 NOS3 (0.38) NOS3NOS2ACHEPNMTTSHR
SCHEMBL27925929 0.77 NOS3 (0.44) NOS3NOS2ACHETSHRHTR2A
SCHEMBL637334 0.76 NOS3 (0.35) NOS3NOS2ACHEPNMTHTR2A
SCHEMBL10481212 0.74 NOS3 (0.65) NOS3NOS2ACHETSHRHTR2A
SCHEMBL28145898 0.73 NOS3 (0.44) NOS3NOS2ACHETSHRHTR2A
SCHEMBL28270244 0.73 NOS3 (0.44) NOS3NOS2ACHETSHRHTR2A
SCHEMBL3810268 0.73 NOS3 (0.44) NOS3NOS2ACHETSHRHTR2A
SCHEMBL27585881 0.73 NOS3 (0.49) NOS3NOS2ACHETSHRHTR2A
SCHEMBL28164424 0.67 NOS3 (0.39) NOS3NOS2ACHETSHRHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100144703-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-10 US claimed
EP-1562946-B1 NOVEL XANTHINE DERIVATIVES, THE PRODUCTION AND THE USE THEREOF IN THE FORM OF DRUGS BOEHRINGER INGELHEIM PHARMA (DE) 2010-05-26 EP claimed
US-7482337-B2 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-01-27 US claimed
US-20040138214-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-15 US claimed
US-10202383-B2 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2019-02-12 US disclosed
EP-3424926-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINS, THEIR PRODUCTION AND UTILISATION AS MEDICINE Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2019-01-09 EP disclosed
US-20180291025-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INT (DE) 2018-10-11 US disclosed
US-10023574-B2 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2018-07-17 US disclosed
US-20180057495-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INT (DE) 2018-03-01 US disclosed
CN-107674077-A 8 [base of 3 amino piperidine 1] Xanthine compounds, its preparation method and purposes as pharmaceutical preparation 勃林格殷格翰制药两合公司 2018-02-09 CN disclosed
CN-105001222-B 8 [base of 3 amino piperidine 1] Xanthine compounds, its preparation method and purposes as pharmaceutical preparation 勃林格殷格翰制药两合公司 2017-11-07 CN disclosed
US-20170081329-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INT (DE) 2017-03-23 US disclosed
US-7407955-B2 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2008-08-05 US disclosed
CN-1675212-A 8- [ 3-amino-piperidin-1-yl ] -xanthines, process for their preparation and their use as pharmaceutical preparations BOEHRINGER INGELHEIM PHARMA (DE) 2005-09-28 CN disclosed
EP-1532149-A2 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PRODUCTION THEREOF AND THE USE OF THE SAME AS MEDICAMENTS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-05-25 EP disclosed
US-20040138214-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-15 US disclosed
US-20040097510-A1 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-20 US disclosed
WO-2004018468-A2 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PRODUCTION THEREOF AND THE USE OF THE SAME AS MEDICAMENTS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-03-04 WO disclosed
US-5204471-A α-trifluoromethyl-substituted, saturated bicyclic amines BAYER AKTIENGESELLSCHAFT (DE) 1993-04-20 US disclosed
EP-0527385-A1 Alpha-trifluoromethyl substituted, saturated bicyclic amines and process for their preparation BAYER AG (DE) 1993-02-17 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 (8 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-20040138214-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP7, DPP3 NOS3 3247/4885NOS2 3195/4885ACHE 469/4885
US-10202383-B2 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions DPP8, DPP4, DPP3 NOS3 2133/4885NOS2 3411/4885ACHE 430/4885
US-20100144703-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP7, DPP3 NOS3 2624/4885NOS2 2466/4885ACHE 309/4885
US-20180057495-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP8, DPP4, DPP3 NOS3 2133/4885NOS2 3411/4885ACHE 430/4885
US-20180291025-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP8, DPP4, DPP3 NOS3 2133/4885NOS2 3411/4885ACHE 430/4885
US-20170081329-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP8, DPP4, DPP3 NOS3 2133/4885NOS2 3411/4885ACHE 430/4885
US-20040097510-A1 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions DPP8, DPP4, DPP3 NOS3 2636/4885NOS2 3784/4885ACHE 827/4885
US-10023574-B2 8-[3-amino-piperidin-1-yl]-xanthines, the preparation thereof and their use as pharmaceutical compositions DPP8, DPP4, DPP3 NOS3 2133/4885NOS2 3411/4885ACHE 430/4885

“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.