SCHEMBL4771513

SCHEMBL4771513

Cc1[nH]c(=O)n(CC(C)C)c(=O)c1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.42
NPSR1 Q6W5P4 1/20 0.42
ALDH1A1 P00352 6/20 0.40
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
PDE1A P54750 3/20 0.38
PDE1B Q01064 3/20 0.38
PDE1C Q14123 3/20 0.38
PDE2A O00408 1/20 0.38
LMNA P02545 1/20 0.35
GAA P10253 1/20 0.35
THRB P10828 1/20 0.35
B3GNT2 Q9NY97 1/20 0.33
ADORA2A P29274 1/20 0.33
ADORA2B P29275 1/20 0.33
TSHR P16473 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HSD17B10 Q99714 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
L3MBTL1 Q9Y468 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
SCHEMBL4769800 0.82 ALDH1A1 (0.42) NPSR1ALDH1A1MEN1KMT2ALMNA
SCHEMBL4767502 0.79 ADORA2B (0.40) NPSR1ALDH1A1LMNAADORA2AADORA2B
SCHEMBL4766186 0.77 ADORA2B (0.43) KDM4ENPSR1ALDH1A1MEN1KMT2A
SCHEMBL4770944 0.76 ADORA2A (0.39) KDM4ENPSR1ALDH1A1PDE1APDE1B
SCHEMBL4762458 0.73 PDE1A (0.44) KDM4ENPSR1ALDH1A1MEN1KMT2A
SCHEMBL4762675 0.73 PKM (0.53) KDM4ENPSR1ALDH1A1MEN1KMT2A
SCHEMBL4772758 0.73 ADORA2B (0.50) KDM4ENPSR1ALDH1A1MEN1KMT2A
SCHEMBL4762293 0.72 KMT2A (0.48) KDM4EALDH1A1MEN1KMT2AGAA
SCHEMBL4765819 0.72 HSPD1 (0.42) KDM4EALDH1A1MEN1KMT2AGAA
SCHEMBL4763645 0.71 SIRT1 (0.40) KDM4ENPSR1ALDH1A1KMT2APDE1A

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
EP-1678181-B1 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS INC (US) 2008-12-31 EP disclosed
US-7449473-B2 Substituted pyrrolo[3,2-d]pyrimidin-2,4-diones as A2b adenosine receptor antagonists CV THERAPEUTICS, INC. (US) 2008-11-11 US disclosed
EP-1678181-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2006-07-12 EP disclosed
US-20050119287-A1 A2B adenosine receptor antagonists GILEAD PALO ALTO, INC. 2005-06-02 US disclosed
WO-2005042534-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2005-05-12 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-20050119287-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA3 KDM4E 3386/4885NPSR1 325/4885ALDH1A1 1178/4885

“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.