SCHEMBL5039809

SCHEMBL5039809

N#Cc1c(NCCCc2ccccc2)nc(N)nc1-c1ccco1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 12/20 0.58
ADORA1 P30542 10/20 0.58
ADORA2B P29275 5/20 0.58
KDM4E B2RXH2 6/20 0.52
ALDH1A1 P00352 6/20 0.52
HPGD P15428 6/20 0.52
GAA P10253 4/20 0.52
MAPT P10636 3/20 0.52
LMNA P02545 2/20 0.52
TDP1 Q9NUW8 2/20 0.52
STAT6 P42226 1/20 0.52
HIF1A Q16665 1/20 0.52
NPSR1 Q6W5P4 1/20 0.52
GLA P06280 2/20 0.49
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
POLB P06746 1/20 0.48
SMARCA2 P51531 1/20 0.48
ADORA3 P0DMS8 1/20 0.46
HSD17B10 Q99714 2/20 0.46

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
SCHEMBL6446625 0.97 ADORA2A (0.57) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL6446426 0.94 ADORA2A (0.60) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL5040171 0.87 ADORA2A (0.62) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL6441717 0.86 ADORA2A (0.57) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL6443531 0.86 ADORA2A (0.55) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL5036673 0.86 ADORA2A (0.61) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL6443635 0.84 ADORA1 (0.57) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL5040175 0.84 ADORA2A (0.51) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL5044498 0.84 ADORA2A (0.50) ADORA2AADORA1ADORA2BADORA3TLR8
SCHEMBL5040042 0.84 ADORA2A (0.52) ADORA2AADORA1ADORA2BADORA3TLR8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4064671-B2 2008-03-19 JP claimed
EP-1261327-B1 ADENOSINE RECEPTOR MODULATORS HOFFMANN LA ROCHE (CH) 2005-04-27 EP claimed
JP-2003523380-A 2003-08-05 JP claimed
US-6586441-B2 2-Amino-6-benzylsulfanyl-4-thiophen-2-yl-pyridine-3,5-dicarbo -nitrile as an examplary preferred compound; Alzheimer's and Parkinson's diseases; neuroprotectors; schizophrenia, analgesics; anxiolytic agents; respiratory disorders HOFFMAN-LA ROCHE INC. 2003-07-01 US claimed
EP-1261327-A2 ADENOSINE RECEPTOR MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2002-12-04 EP claimed
US-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease F. HOFFMANN-LA ROCHE AG (CH) 2001-10-04 US claimed
WO-2001062233-A2 ADENOSINE RECEPTOR MODULATORS F. HOFFMANN LA ROCHE AG (CH) 2001-08-30 WO claimed
EP-1261327-B1 ADENOSINE RECEPTOR MODULATORS HOFFMANN LA ROCHE (CH) 2005-04-27 EP disclosed
US-6586441-B2 2-Amino-6-benzylsulfanyl-4-thiophen-2-yl-pyridine-3,5-dicarbo -nitrile as an examplary preferred compound; Alzheimer's and Parkinson's diseases; neuroprotectors; schizophrenia, analgesics; anxiolytic agents; respiratory disorders HOFFMAN-LA ROCHE INC. 2003-07-01 US disclosed
EP-1261327-A2 ADENOSINE RECEPTOR MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2002-12-04 EP disclosed
US-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease F. HOFFMANN-LA ROCHE AG (CH) 2001-10-04 US disclosed
WO-2001062233-A2 ADENOSINE RECEPTOR MODULATORS F. HOFFMANN LA ROCHE AG (CH) 2001-08-30 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-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease ADORA2A, ADORA2B, ADORA1 ADORA2A 1/4885ADORA1 3/4885ADORA2B 2/4885

“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.