SCHEMBL118903

SCHEMBL118903

O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)CC1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 4/20 0.43
L3MBTL3 Q96JM7 2/20 0.42
ALDH1A1 P00352 5/20 0.41
MAPT P10636 2/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
LMNA P02545 2/20 0.41
HPGD P15428 1/20 0.41
MAPK1 P28482 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
ACHE P22303 1/20 0.41
KMT2A Q03164 5/20 0.41
HTT P42858 1/20 0.41
PKM P14618 1/20 0.41
TAAR1 Q96RJ0 1/20 0.41
KCNJ1 P48048 1/20 0.41
KCNH2 Q12809 1/20 0.41
TSHR P16473 1/20 0.40
NPC1 O15118 1/20 0.38
RAB9A P51151 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
SCHEMBL118093 0.88 KMT2A (0.42) L3MBTL1L3MBTL3ALDH1A1MAPTLMNA
SCHEMBL118502 0.87 ENPP2 (0.45) L3MBTL1L3MBTL3ALDH1A1SMN1; SMN2HPGD
SCHEMBL118377 0.87 FKBP1A (0.44) L3MBTL1L3MBTL3ALDH1A1MAPTSMN1; SMN2
SCHEMBL117412 0.87 HRH3 (0.43) L3MBTL3ALDH1A1TDP1KMT2ATSHR
SCHEMBL117453 0.87 HRH3 (0.43) L3MBTL3ALDH1A1TDP1KMT2ATSHR
SCHEMBL118504 0.87 SLC6A4 (0.41) L3MBTL1L3MBTL3ALDH1A1KMT2ATSHR
SCHEMBL118338 0.85 ENPP2 (0.52) L3MBTL1L3MBTL3
SCHEMBL118126 0.84 ACACB (0.39) L3MBTL1L3MBTL3ALDH1A1KMT2ATSHR
SCHEMBL118166 0.83 L3MBTL3 (0.41) L3MBTL1L3MBTL3ALDH1A1KMT2ATSHR
SCHEMBL118118 0.83 CCR3 (0.42) L3MBTL1L3MBTL3LMNA

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 12 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-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-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
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

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 L3MBTL1 3509/4885L3MBTL3 4326/4885ALDH1A1 2635/4885
US-20120059016-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, PLA2G2E L3MBTL1 3509/4885L3MBTL3 4326/4885ALDH1A1 2635/4885

“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.