SCHEMBL259818

SCHEMBL259818

Cn1cc(C(=O)C(=O)O)c2c([N+](=O)[O-])cccc21

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.43
CNR2 P34972 1/20 0.43
PLA2G2A P14555 1/20 0.41
TDP1 Q9NUW8 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
CDK2 P24941 2/20 0.39
POLB P06746 1/20 0.38
MAPT P10636 2/20 0.38
GPR35 Q9HC97 1/20 0.38
GAA P10253 1/20 0.38
NPC1 O15118 1/20 0.37
HTT P42858 1/20 0.37

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
SCHEMBL24735736 0.86 CNR2 (0.44) TSHRCNR2TDP1L3MBTL1MAPT
SCHEMBL1821906 0.83 CNR2 (0.47) TSHRCNR2PLA2G2ATDP1L3MBTL1
SCHEMBL4002045 0.77 POLB (0.45) CNR2POLBMAPTHTT
SCHEMBL29541498 0.74 GAA (0.42) TSHRCNR2TDP1CDK2MAPT
SCHEMBL2032651 0.72 TSHR (0.45) TSHRTDP1L3MBTL1CDK2MAPT
SCHEMBL14981605 0.72 ALDH1A1 (0.49) TDP1MAPTGAAHTT
SCHEMBL14981604 0.71 IMPDH2 (0.47) TSHRTDP1POLBMAPTGPR35
SCHEMBL1694617 0.70 ALDH1A1 (0.61) TSHRTDP1L3MBTL1MAPTGAA
SCHEMBL15180828 0.70 ALDH1A1 (0.61) TSHRTDP1L3MBTL1MAPTGAA
SCHEMBL2034006 0.69 CNR2 (0.50) TSHRCNR2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-20110195954-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-08-11 US disclosed
EP-1794146-B1 TRICYCLIC ANILIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-08-03 EP 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-20110195954-A1 NOVEL COMPOUNDS CALCRL, CALCR, CALCA TSHR 562/4885CNR2 228/4885PLA2G2A 3563/4885

“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.