SCHEMBL4769688

SCHEMBL4769688

Cc1c([N+](=O)[O-])c(=O)n(Cc2ccncc2)c(=O)n1CC(C)C

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 1/20 0.40
ADORA3 P0DMS8 2/20 0.39
ADORA1 P30542 1/20 0.39
P2RX3 P56373 4/20 0.37
HSPD1 P10809 1/20 0.37
HSPE1 P61604 1/20 0.37
KMT2A Q03164 4/20 0.36
MEN1 O00255 3/20 0.36
HTT P42858 1/20 0.36
ALDH1A1 P00352 1/20 0.36
THRB P10828 1/20 0.36
ADORA2A P29274 1/20 0.34
ADORA2B P29275 1/20 0.34
POLB P06746 1/20 0.34
GNRHR P30968 1/20 0.34
BRD4 O60885 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34

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
SCHEMBL4766006 0.90 PDE4A (0.44) PDE4AADORA3P2RX3HSPD1HSPE1
SCHEMBL4769402 0.86 POLB (0.43) P2RX3HSPD1HSPE1KMT2AALDH1A1
SCHEMBL4769603 0.84 DCTPP1 (0.46) ADORA3P2RX3KMT2AMEN1ALDH1A1
SCHEMBL4770944 0.83 ADORA2A (0.39) HTTALDH1A1ADORA2AADORA2BPOLB
SCHEMBL4771305 0.83 HTT (0.44) PDE4AHSPD1HSPE1KMT2AMEN1
SCHEMBL4766297 0.81 HSPD1 (0.36) ADORA3ADORA1HSPD1HSPE1KMT2A
SCHEMBL4767937 0.81 PDE4A (0.46) PDE4AADORA3HSPD1HSPE1KMT2A
SCHEMBL4766012 0.81 PDE4A (0.38) PDE4AADORA3P2RX3HSPD1HSPE1
SCHEMBL4763645 0.78 SIRT1 (0.40) ADORA1KMT2AHTTALDH1A1ADORA2A
SCHEMBL4765585 0.76 MAPT (0.44) HSPD1HSPE1KMT2AMEN1HTT

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 3 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
US-20050119287-A1 A2B adenosine receptor antagonists GILEAD PALO ALTO, INC. 2005-06-02 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-20050119287-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA3 PDE4A 182/4885ADORA3 3/4885ADORA1 4/4885

“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.