SCHEMBL1822015

SCHEMBL1822015

CCOC(=O)CC(C(=O)OC)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.41
LMNA P02545 5/20 0.40
ALDH1A1 P00352 7/20 0.39
KDM4E B2RXH2 3/20 0.39
TDP1 Q9NUW8 1/20 0.38
GAA P10253 1/20 0.38
MAPK1 P28482 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
GALR2 O43603 1/20 0.38
MITF O75030 1/20 0.38
POLB P06746 1/20 0.38
HSP90AA1 P07900 1/20 0.38
HPGD P15428 1/20 0.38
XBP1 P17861 1/20 0.38
CCR6 P51684 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
PDGFRB P09619 1/20 0.38
FGFR1 P11362 1/20 0.38
PDGFRA P16234 1/20 0.38
FLT1 P17948 1/20 0.38

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
SCHEMBL1822004 0.86 CYP1A2 (0.42) MAPTALDH1A1SMN1; SMN2POLBPDGFRB
SCHEMBL12627940 0.85 ALDH1A1 (0.48) MAPTLMNAALDH1A1KDM4EGAA
SCHEMBL1821387 0.77 ALDH1A1 (0.53) MAPTALDH1A1PDGFRBFGFR1PDGFRA
SCHEMBL28490193 0.70 ALDH1A1 (0.52) MAPTLMNAALDH1A1KDM4EGAA
SCHEMBL26113637 0.69 MAPT (0.54) MAPTLMNAALDH1A1KDM4ETDP1
SCHEMBL16792433 0.69 SRD5A2 (0.46) MAPTLMNAALDH1A1KDM4EGAA
SCHEMBL12580606 0.69 ALDH1A1 (0.54) MAPTALDH1A1GAASMN1; SMN2POLB
SCHEMBL17675673 0.69 MAPT (0.53) MAPTLMNAALDH1A1KDM4ETDP1
SCHEMBL8196433 0.68 LMNA (0.72) MAPTLMNAALDH1A1KDM4ETDP1
SCHEMBL2368899 0.68 MAPT (0.45) MAPTLMNAALDH1A1KDM4ETDP1

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
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-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-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-11-12 US disclosed
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-04-23 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
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

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

For each of this compound's patents that has machine-readable text (2 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-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 MAPT 2165/4885LMNA 569/4885ALDH1A1 962/4885
US-20090281080-A1 Spirohydantoin Tricyclic CGRP Receptor Antagonists BDKRB1, BDKRB2, CCKBR MAPT 2782/4885LMNA 993/4885ALDH1A1 1140/4885

“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.