SCHEMBL382496

SCHEMBL382496

Cn1c(C(N)=O)c(N)c2c(-c3ccc(OCCO)cc3)c(C#N)c(SCc3cccc(C(N)=O)c3)nc21

nearest known ligand 0.58

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 19/20 0.58
ADORA2B P29275 3/20 0.58
ADORA2A P29274 3/20 0.48
ADORA3 P0DMS8 1/20 0.48
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 1/20 0.44
USP2 O75604 1/20 0.44
ALDH1A1 P00352 1/20 0.44
TP53 P04637 1/20 0.44
MAPT P10636 1/20 0.44
HPGD P15428 1/20 0.44
ALOX15 P16050 1/20 0.44
KMT2A Q03164 1/20 0.44
HSD17B10 Q99714 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44

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
SCHEMBL8030215 0.96 ADORA1 (0.54) ADORA1ADORA2BADORA2AADORA3KDM4E
SCHEMBL382755 0.94 ADORA1 (0.55) ADORA1ADORA2BADORA2AADORA3KDM4E
SCHEMBL10194503 0.89 ADORA1 (0.55) ADORA1ADORA2BADORA2AADORA3
SCHEMBL8036775 0.89 ADORA1 (0.55) ADORA1ADORA2BADORA2AADORA3
SCHEMBL12910854 0.86 ADORA1 (0.52) ADORA1ADORA2BADORA2AKDM4EMEN1
SCHEMBL10194477 0.85 ADORA1 (0.53) ADORA1ADORA2BADORA2AADORA3
SCHEMBL12910855 0.81 ADORA1 (0.69) ADORA1KDM4EMEN1USP2ALDH1A1
SCHEMBL8032331 0.79 ADORA1 (0.55) ADORA1ADORA2BADORA2AADORA3MEN1
SCHEMBL10194562 0.79 ADORA1 (0.51) ADORA1ADORA2BADORA2AADORA3MEN1
SCHEMBL8032398 0.78 ADORA1 (0.43) ADORA1ADORA2BADORA3KDM4EMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8609686-B2 Substituted azabicyclic compounds and the use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-12-17 US disclosed
EP-2235011-B1 SUBSTITUTED PYRROLO[2, 3-B]AND PYRAZOLO[3, 4-B]PYRIDINES FOR USE AS ADENOSINE RECEPTOR LIGANDS Bayer Pharma AG (DE) 2012-01-25 EP disclosed
US-20110003845-A1 SUBSTITUTED AZABICYCLIC COMPOUNDS AND THE USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2011-01-06 US disclosed
US-20110003845-A1 SUBSTITUTED AZABICYCLIC COMPOUNDS AND THE USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2011-01-06 US disclosed
US-20110003845-A1 SUBSTITUTED AZABICYCLIC COMPOUNDS AND THE USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2011-01-06 US disclosed
EP-2235011-A1 SUBSTITUTED PYRROLO[2, 3-B]AND PYRAZOLO[3, 4-B]PYRIDINES FOR USE AS ADENOSINE RECEPTOR LIGANDS Bayer Schering Pharma Aktiengesellschaft (DE) 2010-10-06 EP disclosed
WO-2009080197-A1 SUBSTITUTED PYRROLO[2, 3-B] AND PYRAZOLO[3, 4-B] PYRIDINES FOR USE AS ADENOSINE RECEPTOR LIGANDS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-07-02 WO disclosed
WO-2009080197-A1 SUBSTITUTED PYRROLO[2, 3-B] AND PYRAZOLO[3, 4-B] PYRIDINES FOR USE AS ADENOSINE RECEPTOR LIGANDS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-07-02 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-20110003845-A1 SUBSTITUTED AZABICYCLIC COMPOUNDS AND THE USE THEREOF PPIP5K2, TPMT, PNPO ADORA1 2110/4885ADORA2B 1374/4885ADORA2A 1261/4885

“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.