SCHEMBL118502

SCHEMBL118502

O=C(OCc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)CC1

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 7/20 0.45
KDM4E B2RXH2 1/20 0.44
KMT2A Q03164 4/20 0.43
MEN1 O00255 2/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
L3MBTL1 Q9Y468 2/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42
L3MBTL3 Q96JM7 1/20 0.41
ATXN2 Q99700 4/20 0.41
HTT P42858 1/20 0.40
DGAT2 Q96PD7 1/20 0.39
ACHE P22303 1/20 0.38
ALDH1A1 P00352 1/20 0.38
GAA P10253 1/20 0.38
HPGD P15428 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
SCHEMBL118569 0.88 ENPP2 (0.47) ENPP2KMT2AMEN1L3MBTL1L3MBTL3
SCHEMBL118826 0.88 ENPP2 (0.47) ENPP2KDM4EKMT2AMEN1L3MBTL1
SCHEMBL118739 0.88 ENPP2 (0.47) ENPP2KDM4EKMT2AMEN1SMN1; SMN2
SCHEMBL117053 0.88 ENPP2 (0.47) ENPP2KMT2AMEN1L3MBTL1L3MBTL3
SCHEMBL118301 0.88 ENPP2 (0.53) ENPP2ATXN2
SCHEMBL118746 0.87 ENPP2 (0.45) ENPP2KDM4EKMT2AMEN1ATXN2
SCHEMBL118903 0.87 L3MBTL1 (0.43) KMT2ASMN1; SMN2L3MBTL1L3MBTL3HTT
SCHEMBL118066 0.86 ENPP2 (0.55) ENPP2ATXN2DGAT2
SCHEMBL118446 0.86 ENPP2 (0.45) ENPP2KDM4EKMT2AMEN1SMN1; SMN2
SCHEMBL117492 0.86 ENPP2 (0.47) ENPP2KMT2AMEN1L3MBTL1ATXN2

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-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-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

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 1/4885KDM4E 1526/4885KMT2A 940/4885
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E ENPP2 1/4885KDM4E 1526/4885KMT2A 940/4885

“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.