SCHEMBL4227995

SCHEMBL4227995

COc1nc(NCCC#N)nc(OC)c1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.38
GAA P10253 3/20 0.38
MAPT P10636 8/20 0.37
NR1I2 O75469 1/20 0.35
AHR P35869 1/20 0.35
GSK3A P49840 1/20 0.35
GSK3B P49841 1/20 0.35
CDK5 Q00535 1/20 0.35
CDK5R1 Q15078 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
HPGD P15428 1/20 0.35
POLB P06746 3/20 0.35
HTT P42858 2/20 0.35
LMNA P02545 2/20 0.34
MAPK1 P28482 1/20 0.34
RAD52 P43351 2/20 0.33
BLM P54132 2/20 0.33
KMT2A Q03164 2/20 0.33
ATM Q13315 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL4685915 0.94 GSK3A (0.37) ALDH1A1GAAMAPTNR1I2AHR
SCHEMBL4236100 0.81 ALDH1A1 (0.51) ALDH1A1GAAMAPTNR1I2AHR
SCHEMBL4237910 0.81 NR1I2 (0.40) ALDH1A1MAPTNR1I2AHRGSK3A
SCHEMBL4231928 0.78 ALDH1A1 (0.46) ALDH1A1MAPTNR1I2AHRGSK3A
SCHEMBL4235972 0.77 GAA (0.42) ALDH1A1GAAHTT
SCHEMBL4231751 0.77 MAPT (0.41) ALDH1A1MAPTNR1I2AHRGSK3A
SCHEMBL4227297 0.76 CA1 (0.41) ALDH1A1MAPTNR1I2AHRGSK3A
SCHEMBL14086975 0.76 ALDH1A1 (0.56) ALDH1A1MAPTSMN1; SMN2POLBRAD52
SCHEMBL4233376 0.76 NR1I2 (0.37) ALDH1A1GAAMAPTNR1I2AHR
SCHEMBL13752439 0.75 GAA (0.39) ALDH1A1GAAMAPT

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
US-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists TAKEDA CAMBRIDGE LIMITED (GB) 2009-08-20 US disclosed
US-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists TAKEDA CAMBRIDGE LIMITED (GB) 2009-08-20 US disclosed
US-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists TAKEDA CAMBRIDGE LIMITED (GB) 2009-08-20 US disclosed
EP-1896465-A1 HETEROCYCLIC NON-PEPTIDE GNRH ANTAGONISTS Takeda Cambridge Limited (GB) 2008-03-12 EP disclosed
WO-2007000582-A1 HETEROCYCLIC NON-PEPTIDE GNRH ANTAGONISTS TAKEDA CAMBRIDGE LIMITED (GB) 2007-01-04 WO disclosed
US-6833372-B2 A hormone inhibitors of gonadotropin releasing hormone, an antigonadotropins, new drug compound contains a furanyl 2-carboxylic acid -(2,4-dimethoxy-pyrimidin-5-yl)-amide groups PFIZER, INC. 2004-12-21 US disclosed
US-20040053951-A1 Non-peptide GnRH agents, pharmaceutical compositions, and methods for their use PFIZER INC. 2004-03-18 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 (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-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists GNRHR, GHRHR, FSHR ALDH1A1 4595/4885GAA 4602/4885MAPT 4754/4885
US-20040053951-A1 Non-peptide GnRH agents, pharmaceutical compositions, and methods for their use GNRHR, LHCGR, FSHR ALDH1A1 4860/4885GAA 1843/4885MAPT 4688/4885

“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.