SCHEMBL4585307

SCHEMBL4585307

C=Cc1ccc2ncc3nnnn3c2c1

nearest known ligand 0.35

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 4/20 0.35
ADORA1 P30542 3/20 0.35
ADORA2A P29274 1/20 0.35
CUL4A Q13619 1/20 0.33
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.31
MAPK1 P28482 1/20 0.31
HTT P42858 1/20 0.31
RAB9A P51151 1/20 0.31

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
SCHEMBL16862283 0.73 KCNJ1 (0.33) ALDH1A1
SCHEMBL4604365 0.72 MAP3K14 (0.32)
SCHEMBL11864169 0.70 ALDH1A1 (0.40) ADORA3ADORA1ADORA2AKDM4EALDH1A1
SCHEMBL11874118 0.70 KDM4E (0.31) ADORA3ADORA1ADORA2AKDM4EALDH1A1
SCHEMBL11868525 0.68 CHEK1 (0.58) ADORA3ADORA1CUL4AKDM4EALDH1A1
SCHEMBL5695722 0.65 DYRK1A (0.47) ALDH1A1MAPT
SCHEMBL4497427 0.65 POLB (0.48) KDM4EALDH1A1MAPTMAPK1
SCHEMBL11449109 0.65 ALDH1A1 (0.34) ALDH1A1MAPT
SCHEMBL11861050 0.65 PKM (0.48) ALDH1A1MAPTHTT
SCHEMBL17442919 0.64 KDM4E (0.35) CUL4AKDM4EALDH1A1MAPTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080261974-A1 Novel Chemical Compounds DUFFY KEVIN J 2008-10-23 US disclosed
US-20080214455-A1 Novel Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-09-04 US disclosed
EP-1879563-A4 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2008-07-16 EP disclosed
EP-1940812-A2 NOVEL CHEMICAL COMPOUNDS SmithKline Beecham Corporation (US) 2008-07-09 EP disclosed
EP-1879563-A2 NOVEL CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-01-23 EP disclosed
WO-2007038331-A2 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-04-05 WO disclosed
WO-2006132739-A2 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-12-14 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 (2 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-20080261974-A1 Novel Chemical Compounds HIPK3, HIPK1, HIPK4 ADORA3 3871/4885ADORA1 4752/4885ADORA2A 4738/4885
US-20080214455-A1 Novel Chemical Compounds HIPK3, HIPK1, HIPK4 ADORA3 3904/4885ADORA1 4799/4885ADORA2A 4800/4885

“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.