SCHEMBL16824941

SCHEMBL16824941

O=[N+]([O-])c1cccc(C2(C3(c4cccc([N+](=O)[O-])c4)CO3)CO2)c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM1A O60341 1/20 0.55
TSHR P16473 3/20 0.55
LMNA P02545 1/20 0.55
CHRNA1 P02708 1/20 0.55
CHRNG P07510 1/20 0.55
CHRNB1 P11230 1/20 0.55
CHRNB2 P17787 1/20 0.55
SLC6A2 P23975 1/20 0.55
CHRNB4 P30926 1/20 0.55
CHRNA3 P32297 1/20 0.55
CHRNA4 P43681 1/20 0.55
SLC6A3 Q01959 1/20 0.55
CHRND Q07001 1/20 0.55
ALDH1A1 P00352 5/20 0.47
ACHE P22303 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
ALOX15 P16050 1/20 0.47
KMT2A Q03164 2/20 0.47
MEN1 O00255 1/20 0.47
MAPK1 P28482 1/20 0.47

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
SCHEMBL14253687 0.79 KDM1A (0.53) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL10184986 0.76 TSHR (0.57) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL11458384 0.76 CHRNA1 (0.46) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL20916724 0.75 KDM1A (0.55) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL22832487 0.75 KDM1A (0.45) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL11455590 0.74 KDM1A (0.51) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL8951547 0.74 KDM1A (0.63) KDM1ATSHRLMNAALDH1A1ACHE
SCHEMBL16395926 0.74 KDM1A (0.58) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL26218870 0.74 KDM1A (0.54) KDM1ATSHRLMNACHRNA1CHRNG
SCHEMBL9558059 0.74 CYP1A2 (0.45) KDM1ATSHRLMNACHRNA1CHRNG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9850247-B2 Pyrimidopyrimidinones useful as Wee-1 kinase inhibitors ALMAC HOUSE (GB) 2017-12-26 US disclosed
EP-3083625-B1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS ALMAC DISCOVERY LTD (GB) 2017-11-01 EP disclosed
US-20160318936-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS ALMAC DISCOVERY LIMITED (GB) 2016-11-03 US disclosed
EP-3083625-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS Almac Discovery Limited (GB) 2016-10-26 EP disclosed
WO-2015092431-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS ALMAC DISCOVERY LIMITED (GB) 2015-06-25 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 (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-20160318936-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS WEE1, WEE2, NME1 KDM1A 1107/4885TSHR 4287/4885LMNA 3631/4885

“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.