SCHEMBL2883174

SCHEMBL2883174

O=C(O)C(=O)c1c[nH]c2cccc([N+](=O)[O-])c12

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CLK1 P49759 1/20 0.47
DNA2 P51530 1/20 0.47
CASP6 P55212 1/20 0.47
CTDSP1 Q9GZU7 1/20 0.47
BACE1 P56817 2/20 0.46
CDK2 P24941 2/20 0.45
ALDH1A1 P00352 2/20 0.44
RAD52 P43351 1/20 0.44
KDM4E B2RXH2 1/20 0.44
LMNA P02545 1/20 0.44
HTT P42858 1/20 0.44
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
TSHR P16473 1/20 0.42
ATM Q13315 1/20 0.41
MET P08581 1/20 0.40
SMO Q99835 1/20 0.40
GPR35 Q9HC97 1/20 0.40
GPR84 Q9NQS5 1/20 0.39

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
SCHEMBL23551500 0.88 CLK1 (0.47) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL20120121 0.88 DNA2 (0.56) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL23538255 0.87 CLK1 (0.46) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL3259281 0.86 CLK1 (0.39) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL24735662 0.84 PBRM1 (0.53) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL259817 0.83 BACE1 (0.46) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL1821905 0.80 NPC1 (0.46) CLK1BACE1ALDH1A1RAD52NPC1
SCHEMBL23551492 0.80 BACE1 (0.45) CLK1DNA2CASP6CTDSP1BACE1
SCHEMBL2843773 0.80 NR4A2 (0.62) CLK1BACE1CDK2ALDH1A1RAD52
SCHEMBL2077060 0.78 CNR2 (0.46) CLK1DNA2CASP6CTDSP1BACE1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8829006-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-09 US disclosed
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-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
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
EP-2166842-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2010-03-31 EP disclosed
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-11-12 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 (4 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 CLK1 2381/4885DNA2 3272/4885CASP6 2993/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 CLK1 2381/4885DNA2 3272/4885CASP6 2993/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 CLK1 3219/4885DNA2 2929/4885CASP6 3761/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR CLK1 3684/4885DNA2 2414/4885CASP6 2456/4885

“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.