SCHEMBL260808

SCHEMBL260808

COC(=O)Cn1c(=O)n(CC(=O)OC)c2c([N+](=O)[O-])cccc21

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
ALDH1A1 P00352 6/20 0.45
HSD17B10 Q99714 1/20 0.42
GAA P10253 2/20 0.42
NPC1 O15118 1/20 0.42
KMT2A Q03164 2/20 0.41
TSHR P16473 2/20 0.41
MEN1 O00255 1/20 0.41
MAPT P10636 2/20 0.40
RAB9A P51151 1/20 0.40
POLB P06746 1/20 0.40
HTT P42858 1/20 0.40
LMNA P02545 1/20 0.39
APEX1 P27695 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
SCHEMBL2054568 0.92 KDM4E (0.43) KDM4ESMN1; SMN2ALDH1A1HSD17B10GAA
SCHEMBL14538682 0.89 KDM4E (0.47) KDM4ESMN1; SMN2ALDH1A1HSD17B10GAA
SCHEMBL260929 0.84 APEX1 (0.57) KDM4EGAANPC1KMT2AMEN1
SCHEMBL260928 0.84 APEX1 (0.57) KDM4EGAANPC1KMT2AMEN1
SCHEMBL5540176 0.84 LMNA (0.39) KDM4ESMN1; SMN2ALDH1A1GAANPC1
SCHEMBL259712 0.82 LMNA (0.39) KDM4ESMN1; SMN2ALDH1A1GAANPC1
SCHEMBL12580586 0.81 SMN1; SMN2 (0.40) KDM4ESMN1; SMN2ALDH1A1HSD17B10GAA
SCHEMBL261021 0.81 ALDH1A1 (0.43) KDM4EALDH1A1GAANPC1KMT2A
SCHEMBL5540182 0.81 LMNA (0.38) KDM4ESMN1; SMN2ALDH1A1GAANPC1
SCHEMBL261933 0.78 KDM4E (0.42) KDM4ESMN1; SMN2ALDH1A1HSD17B10NPC1

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1951042-B1 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-10-10 EP disclosed
EP-1951051-B1 SPIROHYDANTOIN TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-10-03 EP disclosed
US-8163752-B2 Tricyclic anilide heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-04-24 US disclosed
US-8133891-B2 Tricyclic anilide spirolactam CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-03-13 US disclosed
EP-1794146-B1 TRICYCLIC ANILIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-08-03 EP disclosed
US-7968540-B2 Spirohydantoin tricyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-06-28 US disclosed
US-7947677-B2 Spirolactam tricyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-05-24 US disclosed
US-7750010-B2 Tricyclic anilide spirohydantion CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-07-06 US disclosed
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-24 US disclosed
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-03 US disclosed
WO-2008153852-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-12-18 WO disclosed
US-20080214511-A1 Tricyclic Anilide Spirolactam Cgrp Receptor Antagonists MERCK & CO., INC. (US) 2008-09-04 US disclosed
EP-1951051-A2 SPIROHYDANTOIN TRICYCLIC CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2008-08-06 EP disclosed
EP-1951042-A2 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2008-08-06 EP disclosed
EP-1793827-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-13 EP disclosed
EP-1794146-A2 TRICYCLIC ANILIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-13 EP disclosed
WO-2007061694-A2 SPIROHYDANTOIN TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2007061692-A2 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2006031676-A2 TRICYCLIC ANILIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-23 WO disclosed
WO-2006031491-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-23 WO 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 (3 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-20080214511-A1 Tricyclic Anilide Spirolactam Cgrp Receptor Antagonists BDKRB1, CALCRL, BDKRB2 KDM4E 3988/4885SMN1; SMN2 4504/4885ALDH1A1 1122/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 KDM4E 3988/4885SMN1; SMN2 4504/4885ALDH1A1 1122/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 KDM4E 3595/4885SMN1; SMN2 3537/4885ALDH1A1 1622/4885

“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.