SCHEMBL117164

SCHEMBL117164

O=C(NC1CCC(N2CCN(C(=O)OCc3ccc(SC(F)(F)F)cc3)CC2)CC1)c1ccc2[nH]nnc2c1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 11/20 0.41
ATXN2 Q99700 8/20 0.41
HRH3 Q9Y5N1 2/20 0.39
SLC6A4 P31645 1/20 0.39
ALDH1A1 P00352 2/20 0.38
SLC6A5 Q9Y345 1/20 0.38
NPC1 O15118 1/20 0.38
USP2 O75604 1/20 0.38
RAB9A P51151 1/20 0.38
SIGMAR1 Q99720 2/20 0.36
HTR1A P08908 1/20 0.36
ADRA2C P18825 1/20 0.36
HRH2 P25021 1/20 0.36
HRH1 P35367 1/20 0.36
TMEM97 Q5BJF2 1/20 0.36
DGAT2 Q96PD7 1/20 0.36
GAA P10253 1/20 0.36
HTR2A P28223 1/20 0.36
ABAT P80404 1/20 0.36

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
SCHEMBL117054 0.88 ENPP2 (0.44) ENPP2ATXN2HRH3SLC6A4ALDH1A1
SCHEMBL117421 0.88 ENPP2 (0.44) ENPP2ATXN2HRH3SLC6A4ALDH1A1
SCHEMBL117227 0.88 ENPP2 (0.53) ENPP2ATXN2HRH3ALDH1A1NPC1
SCHEMBL143373 0.87 ENPP2 (0.51) ENPP2ATXN2ALDH1A1SLC6A5NPC1
SCHEMBL118600 0.86 ENPP2 (0.43) ENPP2ATXN2ALDH1A1SLC6A5NPC1
SCHEMBL118598 0.84 ENPP2 (0.49) ENPP2ATXN2SLC6A5SIGMAR1HTR2A
SCHEMBL116949 0.80 SLC6A5 (0.55) ENPP2ATXN2SLC6A5
SCHEMBL22173636 0.79 ENPP2 (0.57) ENPP2ATXN2ALDH1A1NPC1USP2
SCHEMBL118066 0.78 ENPP2 (0.55) ENPP2ATXN2HRH3SLC6A4SLC6A5
SCHEMBL118446 0.78 ENPP2 (0.45) ENPP2ATXN2HRH3SLC6A4ALDH1A1

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 20 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9452997-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2016-09-27 US claimed
US-20140343075-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2014-11-20 US claimed
EP-2414330-B1 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2013-05-01 EP claimed
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-08 US claimed
US-9452997-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2016-09-27 US disclosed
US-9452997-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2016-09-27 US disclosed
US-9452997-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2016-09-27 US disclosed
US-20140343075-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2014-11-20 US disclosed
US-20140343075-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2014-11-20 US disclosed
US-20140343075-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2014-11-20 US disclosed
US-8822476-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-02 US disclosed
US-8822476-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-02 US disclosed
US-8822476-B2 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2014-09-02 US disclosed
EP-2626072-A1 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-14 EP disclosed
EP-2623491-A2 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-07 EP disclosed
EP-2623101-A1 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-07 EP disclosed
EP-2414330-B1 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2013-05-01 EP disclosed
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-08 US disclosed
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-08 US disclosed
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-08 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 (2 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-20140343075-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E ENPP2 1/4885ATXN2 1876/4885HRH3 972/4885
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E ENPP2 1/4885ATXN2 1876/4885HRH3 972/4885

“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.