SCHEMBL4229116

SCHEMBL4229116

CCCn1c(C)c([N+](=O)[O-])c(=O)n(CCC)c1=O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 5/20 0.40
ADORA2B P29275 4/20 0.40
PDE4A P27815 3/20 0.38
PDE4B Q07343 3/20 0.38
PDE4C Q08493 3/20 0.38
PDE4D Q08499 3/20 0.38
CYP1A2 P05177 2/20 0.38
CYP3A4 P08684 1/20 0.38
BLM P54132 1/20 0.38
PMP22 Q01453 1/20 0.38
HSD17B10 Q99714 1/20 0.38
ADORA1 P30542 1/20 0.37
NPC1 O15118 1/20 0.36
MITF O75030 1/20 0.36
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
AGTR1 P30556 1/20 0.36
HTT P42858 1/20 0.36
RAB9A P51151 1/20 0.36

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 0.93 ALDH1A1 (0.40) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4769165 0.90 PDE4A (0.39) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4763504 0.90 ADORA2B (0.46) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4058512 0.88 ADORA2A (0.38) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4058469 0.88 KDM4E (0.42) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4057548 0.82 ALDH1A1 (0.44) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4771669 0.82 ALDH1A1 (0.41) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4772714 0.81 ADORA2B (0.39) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL8176996 0.81 RGS4 (0.36) ADORA2AADORA2BPDE4APDE4BPDE4C
SCHEMBL4766301 0.81 RGS4 (0.47) ADORA2AADORA2BCYP1A2NPC1LMNA

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 29 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8349848-B2 Pyrrolo[3,2-D]pyrimidines that are selective antagonists of A2B adenosine receptors Dogwoof Pharmaceuticals, Inc. (US) 2013-01-08 US disclosed
US-8349848-B2 Pyrrolo[3,2-D]pyrimidines that are selective antagonists of A2B adenosine receptors Dogwoof Pharmaceuticals, Inc. (US) 2013-01-08 US disclosed
US-8349848-B2 Pyrrolo[3,2-D]pyrimidines that are selective antagonists of A2B adenosine receptors Dogwoof Pharmaceuticals, Inc. (US) 2013-01-08 US disclosed
US-20090082347-A1 PYRROLO[3,2-D]PYRIMIDINES THAT ARE SELECTIVE ANTAGONISTS OF A2B ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2009-03-26 US disclosed
US-20090082347-A1 PYRROLO[3,2-D]PYRIMIDINES THAT ARE SELECTIVE ANTAGONISTS OF A2B ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2009-03-26 US disclosed
US-20090082347-A1 PYRROLO[3,2-D]PYRIMIDINES THAT ARE SELECTIVE ANTAGONISTS OF A2B ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2009-03-26 US disclosed
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-7470697-B2 Pyrrolo[3,2-D] pyrimidines that are selective antagonists of A2B adenosine receptors ADENOSINE THERAPEUTICS, LLC (US) 2008-12-30 US disclosed
US-7470697-B2 Pyrrolo[3,2-D] pyrimidines that are selective antagonists of A2B adenosine receptors ADENOSINE THERAPEUTICS, LLC (US) 2008-12-30 US disclosed
EP-1678181-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2006-07-12 EP disclosed
WO-2006052962-A2 BICYCLIC TRIAZOLE A4 INTEGRIN INHIBITORS JANSSEN PHARMACEUTICA, N.V. (BE) 2006-05-18 WO 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-1492793-A1 NEW-4-(PYRROLOPYRIMIDIN-6-YL)BENZENESULPHONAMIDE DERIVATIVES Almirall Prodesfarma, S.A. (ES) 2005-01-05 EP disclosed
EP-1409489-A1 6-PHENYLDIHYDROPYRROLOPYRIMIDINEDIONE DERIVATIVES Almirall Prodesfarma, S.A. (ES) 2004-04-21 EP disclosed
WO-2003082873-A1 NEW-4-(PYRROLOPYRIMIDIN-6-YL)BENZENESULPHONAMIDE DERIVATIVES ALMIRALL PRODESFARMA, S.A. (ES) 2003-10-09 WO 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 (4 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 ADORA2A 2/4885ADORA2B 1/4885PDE4A 100/4885
US-20050119287-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA3 ADORA2A 2/4885ADORA2B 1/4885PDE4A 182/4885
US-20090082347-A1 PYRROLO[3,2-D]PYRIMIDINES THAT ARE SELECTIVE ANTAGONISTS OF A2B ADENOSINE RECEPTORS ADORA2B, ADORA2A, ADORA3 ADORA2A 2/4885ADORA2B 1/4885PDE4A 320/4885
US-20050070558-A1 6-Phenyldihydropyrrolopyrimidinedione derivatives ADORA1, ADORA2A, P2RY10 ADORA2A 2/4885ADORA2B 4/4885PDE4A 915/4885

“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.