SCHEMBL260828

SCHEMBL260828

CCOC(=O)CCc1cn(CC(=O)OC(C)(C)C)c2cccc([N+](=O)[O-])c12

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.42
MAPT P10636 4/20 0.42
L3MBTL1 Q9Y468 3/20 0.39
MITF O75030 1/20 0.38
CYP4F2 P78329 1/20 0.37
CYP4A11 Q02928 1/20 0.37
LMNA P02545 2/20 0.37
MAPK1 P28482 1/20 0.37
POLB P06746 1/20 0.36
TNF P01375 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.35
CNR2 P34972 1/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
ALOX5 P09917 1/20 0.35
GAA P10253 1/20 0.35
CREBBP Q92793 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C9 P11712 1/20 0.34

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
SCHEMBL260772 0.84 L3MBTL1 (0.41) ALDH1A1MAPTL3MBTL1CYP4F2CYP4A11
SCHEMBL261389 0.82 ALDH1A1 (0.45) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL259703 0.81 ALDH1A1 (0.50) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL261382 0.81 CNR2 (0.37) ALDH1A1MAPTL3MBTL1CNR2MEN1
SCHEMBL27703390 0.81 ALDH1A1 (0.41) ALDH1A1MAPTPOLBCNR2MEN1
SCHEMBL13378910 0.79 ALDH1A1 (0.49) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL2035595 0.75 ALDH1A1 (0.50) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL259656 0.74 ALDH1A1 (0.48) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL1919090 0.72 CYP4F2 (0.63) ALDH1A1MAPTL3MBTL1CYP4F2CYP4A11
SCHEMBL9445177 0.71 CYP4F2 (0.54) ALDH1A1MAPTCYP4F2CYP4A11LMNA

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-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-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-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-1793827-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-13 EP 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 1122/4885MAPT 2350/4885L3MBTL1 3235/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 ALDH1A1 1122/4885MAPT 2350/4885L3MBTL1 3235/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 ALDH1A1 1622/4885MAPT 3055/4885L3MBTL1 3025/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 ALDH1A1 962/4885MAPT 2165/4885L3MBTL1 2969/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR ALDH1A1 1140/4885MAPT 2782/4885L3MBTL1 2957/4885

“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.