SCHEMBL116949

SCHEMBL116949

O=C(NC1CCN(C2CCN(C(=O)OCc3ccc(C(F)(F)F)cc3)CC2)C1)c1ccc2[nH]nnc2c1

nearest known ligand 0.55

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ SLC6A5 Q9Y345 9/20 0.55
▸ ENPP2 Q13822 4/20 0.46
▸ ATXN2 Q99700 3/20 0.46

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
SCHEMBL117372 0.90 SLC6A5 (0.53) SLC6A5ENPP2ATXN2
SCHEMBL146674 0.87 SLC6A5 (0.50) SLC6A5ENPP2ATXN2
SCHEMBL118443 0.87 ENPP2 (0.54) SLC6A5ENPP2ATXN2
SCHEMBL118066 0.84 ENPP2 (0.55) SLC6A5ENPP2ATXN2
SCHEMBL118343 0.84 ENPP2 (0.55) SLC6A5ENPP2ATXN2
SCHEMBL18464202 0.84 ENPP2 (0.62) ENPP2ATXN2
SCHEMBL143373 0.83 ENPP2 (0.51) SLC6A5ENPP2ATXN2
SCHEMBL143762 0.83 ENPP2 (0.53) SLC6A5ENPP2ATXN2
SCHEMBL18464374 0.83 ENPP2 (0.62) ENPP2ATXN2
SCHEMBL16252472 0.82 ENPP2 (0.50) SLC6A5ENPP2ATXN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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 (1 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-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E SLC6A5 4376/4885ENPP2 1/4885ATXN2 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.

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