SCHEMBL4057548

SCHEMBL4057548

CCn1c(C)c([N+](=O)[O-])c(=O)n(CC)c1=O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
MAPT P10636 4/20 0.44
HTT P42858 2/20 0.44
LMNA P02545 2/20 0.44
NPC1 O15118 1/20 0.44
MITF O75030 1/20 0.44
AGTR1 P30556 1/20 0.44
RAB9A P51151 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
TLR9 Q9NR96 1/20 0.44
CYP1A2 P05177 1/20 0.42
KMT2A Q03164 2/20 0.40
HPGD P15428 2/20 0.37
GAA P10253 1/20 0.37
PDE4A P27815 2/20 0.35
PDE4B Q07343 2/20 0.35
PDE4C Q08493 2/20 0.35
PDE4D Q08499 2/20 0.35
ATM Q13315 1/20 0.34
ADORA2A P29274 2/20 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
SCHEMBL4763151 0.90 ALDH1A1 (0.40) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4763645 0.87 SIRT1 (0.40) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4767319 0.86 ALDH1A1 (0.42) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4767817 0.85 PARG (0.38) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4763506 0.82 ADORA2B (0.40) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4229116 0.82 ADORA2A (0.40) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4769165 0.80 PDE4A (0.39) ALDH1A1LMNANPSR1KMT2APDE4A
SCHEMBL4770944 0.79 ADORA2A (0.39) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4765596 0.77 ALDH1A1 (0.40) ALDH1A1MAPTHTTLMNANPC1
SCHEMBL4771460 0.75 PARG (0.39) ALDH1A1MAPTHTTLMNANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7504398-B2 potent and selective antagonists of adenosine receptors; Parkinson's disease, asthma, allergies, inflammation, atherosclerosis, hypertension, gastrointestinal disorders, cell proliferation and autoimmune diseases; sulfonamidation LABORATORIOS ALMIRALL S.A. (ES) 2009-03-17 US disclosed
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-1492793-B1 NEW-4-(PYRROLOPYRIMIDIN-6-YL)BENZENESULPHONAMIDE DERIVATIVES ALMIRALL LAB (ES) 2008-01-16 EP disclosed
EP-1678181-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2006-07-12 EP disclosed
US-20050261248-A1 New-4-pyrrolopyrimidin-6-YL)benzenesulphonamide derivatives LABORATORIOS ALMIRALL, S.A. (ES) 2005-11-24 US 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
US-20050070558-A1 6-Phenyldihydropyrrolopyrimidinedione derivatives ALMIRALL PRODESFARMA S.A. (ES) 2005-03-31 US disclosed
EP-1409489-A1 6-PHENYLDIHYDROPYRROLOPYRIMIDINEDIONE DERIVATIVES Almirall Prodesfarma, S.A. (ES) 2004-04-21 EP disclosed
WO-2003000694-A1 6-PHENYLDIHYDROPYRROLOPYRIMIDINEDIONE DERIVATIVES ALMIRALL PRODESFARMA S.A. (ES) 2003-01-03 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 (3 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-20050261248-A1 New-4-pyrrolopyrimidin-6-YL)benzenesulphonamide derivatives ADORA2B, ADORA2A, ADORA3 ALDH1A1 619/4885MAPT 4635/4885HTT 3968/4885
US-20050119287-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA3 ALDH1A1 1178/4885MAPT 4503/4885HTT 2328/4885
US-20050070558-A1 6-Phenyldihydropyrrolopyrimidinedione derivatives ADORA1, ADORA2A, P2RY10 ALDH1A1 230/4885MAPT 4800/4885HTT 3106/4885

“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.