SCHEMBL2884374

SCHEMBL2884374

O=C(O)Cc1c[nH]c2c([N+](=O)[O-])cccc12

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DNA2 P51530 1/20 0.59
CASP6 P55212 1/20 0.59
CTDSP1 Q9GZU7 1/20 0.59
FBP1 P09467 4/20 0.48
APEX1 P27695 1/20 0.46
CYP1A2 P05177 1/20 0.46
CDK2 P24941 1/20 0.44
ALDH1A1 P00352 3/20 0.44
KDM4E B2RXH2 2/20 0.44
LMNA P02545 2/20 0.44
HTT P42858 1/20 0.44
DYRK1A Q13627 1/20 0.43
CLK1 P49759 1/20 0.43
GSK3B P49841 1/20 0.43
CDK5 Q00535 1/20 0.43
CDK5R1 Q15078 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
MAPT P10636 3/20 0.42
HPGD P15428 2/20 0.42
PARP1 P09874 1/20 0.42

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
SCHEMBL27691843 0.84 DNA2 (0.51) DNA2CASP6CTDSP1FBP1CDK2
SCHEMBL28964528 0.81 DNA2 (0.53) DNA2CASP6CTDSP1FBP1CDK2
SCHEMBL5279241 0.80 PTPRA (0.57) DNA2CASP6CTDSP1FBP1ALDH1A1
SCHEMBL30852767 0.80 PTPRA (0.57) DNA2CASP6CTDSP1FBP1ALDH1A1
SCHEMBL19897941 0.80 PTPRA (0.57) DNA2CASP6CTDSP1FBP1ALDH1A1
SCHEMBL5694492 0.80 TDP1 (0.53) CASP6ALDH1A1KDM4ELMNAHTT
SCHEMBL1277854 0.79 DNA2 (0.83) DNA2CASP6CTDSP1FBP1APEX1
SCHEMBL17102847 0.79 ALDH1A1 (0.59) CASP6ALDH1A1KDM4ELMNAHTT
SCHEMBL2537517 0.78 MPO (0.59) DNA2CASP6CTDSP1CYP1A2DYRK1A
SCHEMBL6538006 0.78 DNA2 (0.68) DNA2CASP6CTDSP1FBP1CDK2

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 18 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-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
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
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
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 DNA2 3272/4885CASP6 2993/4885CTDSP1 4572/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 DNA2 3272/4885CASP6 2993/4885CTDSP1 4572/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 DNA2 2929/4885CASP6 3761/4885CTDSP1 4206/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 DNA2 2822/4885CASP6 2325/4885CTDSP1 4482/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR DNA2 2414/4885CASP6 2456/4885CTDSP1 4401/4885

“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.