SCHEMBL118796

SCHEMBL118796

COc1cc(COC(=O)N2CCN(C3CCN(C(=O)c4ccc5[nH]nnc5c4)CC3)CC2)cc(OC)c1OC

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.48
KDM4E B2RXH2 5/20 0.48
HTT P42858 1/20 0.48
ENPP2 Q13822 2/20 0.46
KMT2A Q03164 1/20 0.44
POLB P06746 2/20 0.42
CYP2C19 P33261 1/20 0.42
TLR9 Q9NR96 4/20 0.42
TLR7 Q9NYK1 4/20 0.42
TLR8 Q9NR97 3/20 0.42
TRPV6 Q9H1D0 2/20 0.42

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
SCHEMBL118810 0.92 ENPP2 (0.46) ALDH1A1KDM4EHTTENPP2KMT2A
SCHEMBL118568 0.90 ENPP2 (0.48) ALDH1A1KDM4EENPP2KMT2A
SCHEMBL117575 0.88 ENPP2 (0.49) ALDH1A1KDM4EENPP2KMT2A
SCHEMBL118739 0.87 ENPP2 (0.47) ALDH1A1KDM4EHTTENPP2KMT2A
SCHEMBL118826 0.87 ENPP2 (0.47) ALDH1A1KDM4EENPP2KMT2ATLR9
SCHEMBL118734 0.87 ENPP2 (0.61) ENPP2
SCHEMBL118989 0.87 ENPP2 (0.51) ALDH1A1ENPP2KMT2A
SCHEMBL118415 0.87 ENPP2 (0.61) ENPP2
SCHEMBL117568 0.86 ENPP2 (0.47) ALDH1A1KDM4EENPP2KMT2A
SCHEMBL118538 0.86 ENPP2 (0.48) ALDH1A1ENPP2KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2414330-B1 Piperidine and piperazine derivatives as autotaxin inhibitors MERCK PATENT GMBH (DE) 2013-05-01 EP 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-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
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 ALDH1A1 2635/4885KDM4E 1526/4885HTT 3055/4885
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E ALDH1A1 2635/4885KDM4E 1526/4885HTT 3055/4885

“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.