SCHEMBL261971

SCHEMBL261971

O=C(O)Cc1cccc2[nH]cc([N+](=O)[O-])c12

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.55
KDM4E B2RXH2 3/20 0.55
GAA P10253 2/20 0.55
MEN1 O00255 2/20 0.55
MAPT P10636 2/20 0.55
KMT2A Q03164 2/20 0.55
POLB P06746 1/20 0.55
THRB P10828 1/20 0.55
DNMT1 P26358 1/20 0.55
RECQL P46063 1/20 0.55
CASP6 P55212 1/20 0.55
MCL1 Q07820 1/20 0.55
TDP1 Q9NUW8 1/20 0.55
L3MBTL1 Q9Y468 1/20 0.55
CYP1A2 P05177 1/20 0.46
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
CDK2 P24941 3/20 0.44
LMNA P02545 2/20 0.44
HTT P42858 1/20 0.44

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
SCHEMBL2884596 0.89 ALDH1A1 (0.62) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL261392 0.81 NPC1 (0.47) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL20119875 0.79 KDM4E (0.58) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL13378912 0.78 NPC1 (0.39) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL28960198 0.75 PKM (0.56) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL12627953 0.73 NPC1 (0.53) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL20120119 0.73 SMN1; SMN2 (0.59) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL74692 0.73 CYP1A2 (0.62) ALDH1A1MEN1KMT2APOLBL3MBTL1
SCHEMBL28796113 0.72 GAA (0.56) ALDH1A1KDM4EGAAMEN1MAPT
SCHEMBL29940979 0.72 GAA (0.56) ALDH1A1KDM4EGAAMEN1MAPT

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 19 patents. 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
US-7947677-B2 Spirolactam tricyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-05-24 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
US-7696192-B2 Tricyclic anilide spirolactam CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-04-13 US disclosed
EP-1793827-B1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2010-04-07 EP disclosed
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-11-12 US disclosed
EP-1793827-A4 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2009-07-29 EP disclosed
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-04-23 US 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
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-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 (5 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 ALDH1A1 1122/4885KDM4E 3988/4885GAA 3809/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 ALDH1A1 1122/4885KDM4E 3988/4885GAA 3809/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 ALDH1A1 1622/4885KDM4E 3595/4885GAA 2768/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 ALDH1A1 962/4885KDM4E 4472/4885GAA 3125/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR ALDH1A1 1140/4885KDM4E 4535/4885GAA 3522/4885

“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.