SCHEMBL118529

SCHEMBL118529

O=C(OCc1ccc(C(F)(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4[nH]c(=S)sc4c3)CC2)CC1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 9/20 0.50
ATXN2 Q99700 6/20 0.50
SLC6A4 P31645 2/20 0.44
HRH3 Q9Y5N1 2/20 0.44
SLC6A2 P23975 1/20 0.42
SLC6A3 Q01959 1/20 0.42
HSD11B1 P28845 1/20 0.41
ACACB O00763 1/20 0.40
ACACA Q13085 1/20 0.40
SLC6A5 Q9Y345 1/20 0.40
HTT P42858 2/20 0.38
MAPT P10636 1/20 0.38
CHRM2 P08172 1/20 0.38
ADRB2 P07550 1/20 0.38

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
SCHEMBL117102 0.92 ENPP2 (0.52) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL118968 0.88 ENPP2 (0.51) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL119024 0.85 ENPP2 (0.51) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL118343 0.82 ENPP2 (0.55) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL118066 0.82 ENPP2 (0.55) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL118570 0.82 ENPP2 (0.50) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL117545 0.81 ENPP2 (0.50) ENPP2ATXN2SLC6A4HRH3SLC6A2
SCHEMBL118575 0.75 ENPP2 (0.49) ENPP2ATXN2SLC6A4HRH3
SCHEMBL118434 0.75 ENPP2 (0.49) ENPP2ATXN2SLC6A4HRH3
SCHEMBL118396 0.74 ENPP2 (0.57) ENPP2ATXN2

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 ENPP2 1/4885ATXN2 1876/4885SLC6A4 4296/4885

“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.