SCHEMBL260355

SCHEMBL260355

O=C(O)Cn1c(=O)n(CC(=O)O)c2c([N+](=O)[O-])c(Cl)nc(Cl)c21

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
APEX1 P27695 1/20 0.35
AKR1B10 O60218 1/20 0.33
AKR1B1 P15121 1/20 0.33
MAPT P10636 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.32
ADORA2B P29275 1/20 0.30
DCTPP1 Q9H773 1/20 0.30

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
SCHEMBL260354 1.00 APEX1 (0.35) APEX1AKR1B10AKR1B1MAPTL3MBTL1
SCHEMBL260927 0.84 POLB (0.45) MAPTDCTPP1
SCHEMBL261120 0.72 APEX1 (0.46) APEX1AKR1B10AKR1B1MAPT
SCHEMBL261121 0.72 APEX1 (0.46) APEX1AKR1B10AKR1B1MAPT
Bicarbonate SCHEMBL5532826 0.69 APEX1 (0.43) APEX1AKR1B10AKR1B1MAPT
Bicarbonate SCHEMBL5532823 0.69 APEX1 (0.43) APEX1AKR1B10AKR1B1MAPT
SCHEMBL677187 0.63 APEX1 (0.62) APEX1ADORA2B
SCHEMBL260929 0.63 APEX1 (0.57) APEX1L3MBTL1
SCHEMBL260928 0.63 APEX1 (0.57) APEX1L3MBTL1
SCHEMBL28112184 0.63 ALDH1A1 (0.40) MAPT

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 11 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-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 (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 APEX1 4754/4885AKR1B10 463/4885AKR1B1 207/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 APEX1 4754/4885AKR1B10 463/4885AKR1B1 207/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 APEX1 4181/4885AKR1B10 999/4885AKR1B1 525/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 APEX1 4307/4885AKR1B10 698/4885AKR1B1 320/4885

“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.