SCHEMBL2054568

SCHEMBL2054568

COC(=O)Cn1c(=O)n(CC(=O)OC(C)(C)C)c2cccc([N+](=O)[O-])c21

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
ALDH1A1 P00352 7/20 0.42
NPC1 O15118 2/20 0.41
GAA P10253 1/20 0.41
NPSR1 Q6W5P4 1/20 0.38
HSD17B10 Q99714 1/20 0.37
KMT2A Q03164 2/20 0.36
TSHR P16473 1/20 0.36
MEN1 O00255 1/20 0.36
MAPT P10636 3/20 0.36
RAB9A P51151 2/20 0.36
HTT P42858 2/20 0.35
POLB P06746 1/20 0.35
LMNA P02545 1/20 0.34
JAK2 O60674 1/20 0.34
JAK1 P23458 1/20 0.34
JAK3 P52333 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
SCHEMBL260808 0.92 KDM4E (0.50) KDM4ESMN1; SMN2ALDH1A1NPC1GAA
SCHEMBL5540176 0.91 LMNA (0.39) KDM4ESMN1; SMN2ALDH1A1NPC1GAA
SCHEMBL261021 0.90 ALDH1A1 (0.43) KDM4EALDH1A1NPC1GAAKMT2A
SCHEMBL259712 0.90 LMNA (0.39) KDM4ESMN1; SMN2ALDH1A1NPC1GAA
SCHEMBL5540182 0.88 LMNA (0.38) KDM4ESMN1; SMN2ALDH1A1NPC1GAA
SCHEMBL14538682 0.82 KDM4E (0.47) KDM4ESMN1; SMN2ALDH1A1NPC1GAA
SCHEMBL260928 0.77 APEX1 (0.57) KDM4ENPC1GAAKMT2AMEN1
SCHEMBL260929 0.77 APEX1 (0.57) KDM4ENPC1GAAKMT2AMEN1
SCHEMBL18171837 0.77 ALDH1A1 (0.49) KDM4ESMN1; SMN2ALDH1A1NPC1GAA
SCHEMBL261338 0.76 ALDH1A1 (0.44) KDM4ESMN1; SMN2ALDH1A1NPC1NPSR1

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163752-B2 Tricyclic anilide heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-04-24 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-7750010-B2 Tricyclic anilide spirohydantion CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-07-06 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
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-11-12 US disclosed
US-20090221535-A1 IMMUNOGENIC COMPOSITIONS FOR GRAM POSITIVE BACTERIA SUCH AS STREPTOCOCCUS AGALACTIAE MERCK SHARP & DOHME LLC 2009-09-03 US 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

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 KDM4E 3988/4885SMN1; SMN2 4504/4885ALDH1A1 1122/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 KDM4E 3595/4885SMN1; SMN2 3537/4885ALDH1A1 1622/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 KDM4E 4472/4885SMN1; SMN2 3276/4885ALDH1A1 962/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR KDM4E 4535/4885SMN1; SMN2 3885/4885ALDH1A1 1140/4885
US-20090221535-A1 IMMUNOGENIC COMPOSITIONS FOR GRAM POSITIVE BACTERIA SUCH AS STREPTOCOCCUS AGALACTIAE C1R, CALCB, MRGPRX2 KDM4E 4047/4885SMN1; SMN2 4505/4885ALDH1A1 4839/4885

“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.