SCHEMBL260231

SCHEMBL260231

O=C(O)Cc1cccc2c1c([N+](=O)[O-])cn2S(=O)(=O)c1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HTR6 P50406 14/20 0.48
HTR2A P28223 4/20 0.48
PLA2G2A P14555 1/20 0.45
PTGDR2 Q9Y5Y4 1/20 0.42
TNFSF11 O14788 1/20 0.41
LMNA P02545 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
HTR2C P28335 1/20 0.40
AKR1C3 P42330 1/20 0.39
AKR1C1 Q04828 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
SCHEMBL261410 0.85 HTR6 (0.44) HTR6HTR2ATNFSF11LMNASMN1; SMN2
SCHEMBL13378914 0.85 HTR6 (0.51) HTR6HTR2ATNFSF11LMNAHTR2C
SCHEMBL3259520 0.77 HTR6 (0.48) HTR6HTR2ATNFSF11LMNASMN1; SMN2
SCHEMBL260749 0.75 HTR6 (0.46) HTR6HTR2ATNFSF11LMNASMN1; SMN2
SCHEMBL27711940 0.75 HTR6 (0.44) HTR6HTR2ATNFSF11LMNASMN1; SMN2
SCHEMBL26378166 0.74 HTR6 (0.60) HTR6HTR2ALMNASMN1; SMN2HTR2C
SCHEMBL16704081 0.73 HTR6 (0.69) HTR6LMNASMN1; SMN2
SCHEMBL18690953 0.72 HTR6 (0.67) HTR6HTR2ALMNASMN1; SMN2HTR2C
SCHEMBL28433656 0.72 HTR6 (0.56) HTR6HTR2AHTR2C
SCHEMBL18690960 0.71 HTR6 (0.59) HTR6HTR2AHTR2C

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 HTR6 231/4885HTR2A 192/4885PLA2G2A 1963/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 HTR6 231/4885HTR2A 192/4885PLA2G2A 1963/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 HTR6 278/4885HTR2A 126/4885PLA2G2A 1174/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 HTR6 143/4885HTR2A 193/4885PLA2G2A 1122/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR HTR6 59/4885HTR2A 65/4885PLA2G2A 1193/4885

“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.