SCHEMBL144685

SCHEMBL144685

O=C(CCc1ccc(Cl)cc1F)N1CCC(NC2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)C1

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 5/20 0.38
CXCR3 P49682 1/20 0.38
ATXN2 Q99700 3/20 0.37
HTR1A P08908 1/20 0.36
SLC6A4 P31645 1/20 0.36
HRH3 Q9Y5N1 1/20 0.36
MGLL Q99685 1/20 0.35
DDR1 Q08345 1/20 0.35
GFER P55789 1/20 0.35
ALDH1A1 P00352 1/20 0.35
AURKA O14965 2/20 0.35
CCNC P24863 1/20 0.35
CDK8 P49336 1/20 0.35
RHOC P08134 1/20 0.34
RHOA P61586 1/20 0.34
HRH4 Q9H3N8 1/20 0.34

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
SCHEMBL146733 0.87 ENPP2 (0.43) ENPP2CXCR3ATXN2ALDH1A1
SCHEMBL117474 0.86 HRH3 (0.45) ENPP2ATXN2SLC6A4HRH3ALDH1A1
SCHEMBL118453 0.86 HRH3 (0.45) ENPP2ATXN2SLC6A4HRH3ALDH1A1
SCHEMBL118503 0.78 ENPP2 (0.43) ENPP2ATXN2HRH3ALDH1A1
SCHEMBL144986 0.76 ENPP2 (0.51) ENPP2ATXN2
SCHEMBL117414 0.74 ENPP2 (0.46) ENPP2ATXN2SLC6A4HRH3
SCHEMBL118452 0.74 ENPP2 (0.46) ENPP2ATXN2SLC6A4HRH3
SCHEMBL21323395 0.74 ENPP2 (0.41) ENPP2ATXN2MGLL
SCHEMBL16963057 0.74 ENPP2 (0.41) ENPP2ATXN2MGLL
SCHEMBL21323193 0.74 ATXN2 (0.40) ENPP2ATXN2HTR1AGFER

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2626072-A1 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-14 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-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
EP-2626072-A1 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-14 EP disclosed
EP-2623101-A1 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-07 EP disclosed
EP-2623491-A2 Piperidine and piperazine derivatives as autotaxin inhibitors Merck Patent GmbH (DE) 2013-08-07 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

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 1/4885CXCR3 3971/4885ATXN2 1876/4885
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E ENPP2 1/4885CXCR3 3971/4885ATXN2 1876/4885

“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.