SCHEMBL3426642

SCHEMBL3426642

Nc1nc2c(nc(-c3ccccc3)n2CCCCO)c(=O)[nH]1

nearest known ligand 0.54

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TK1 P04183 1/20 0.54
PNP P00491 8/20 0.52
DHFR P00374 5/20 0.51
MAPT P10636 1/20 0.48
PDE4B Q07343 2/20 0.46
EPHB4 P54760 1/20 0.44
KDM4E B2RXH2 1/20 0.44
ALDH1A1 P00352 1/20 0.44
HPGD P15428 1/20 0.44
HSD17B10 Q99714 1/20 0.44
TLR7 Q9NYK1 1/20 0.43

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
SCHEMBL21396480 0.92 PNP (0.55) TK1PNPDHFR
SCHEMBL23921149 0.81 PNP (0.51) TK1PNPDHFRKDM4EHSD17B10
SCHEMBL10871605 0.80 PNP (0.59) TK1PNPHSD17B10
SCHEMBL23921065 0.80 PNP (0.50) TK1PNPDHFRKDM4EALDH1A1
SCHEMBL23921002 0.80 PNP (0.50) TK1PNPDHFRMAPTKDM4E
SCHEMBL10872975 0.80 PNP (0.73) TK1PNPHSD17B10
SCHEMBL10873200 0.79 TK1 (0.59) TK1PNPHSD17B10
SCHEMBL20762970 0.77 DHFR (0.67) PNPDHFRKDM4E
SCHEMBL23921106 0.77 DHFR (0.62) TK1PNPDHFRKDM4EHSD17B10
SCHEMBL21396441 0.74 ADORA2A (0.60) TK1PNPDHFRPDE4B

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-7727995-B2 Antiherpes drug combinations UNIVERSITY OF MASSACHUSETTS (US) 2010-06-01 US disclosed
EP-1594507-A4 NOVEL ANTIHERPES DRUG COMBINATIONS UNIV MASSACHUSETTS (US) 2008-10-01 EP disclosed
EP-1594507-A2 NOVEL ANTIHERPES DRUG COMBINATIONS The University of Massachussetts (US) 2005-11-16 EP disclosed
US-20040259832-A1 Novel antiherpes drug combinations NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2004-12-23 US disclosed
WO-2004069168-A2 NOVEL ANTIHERPES DRUG COMBINATIONS UNIVERSITY OF MASSACHUSETTS (US) 2004-08-19 WO disclosed
EP-0794781-A4 DRUGS TO PREVENT RECURRENT HERPES VIRUS INFECTIONS UNIV MASSACHUSETTS MEDICAL (US) 1998-04-22 EP disclosed
EP-0794781-A1 DRUGS TO PREVENT RECURRENT HERPES VIRUS INFECTIONS UNIVERSITY OF MASSACHUSETTS MEDICAL CENTER (US) 1997-09-17 EP disclosed
WO-1996020711-A1 DRUGS TO PREVENT RECURRENT HERPES VIRUS INFECTIONS UNIVERSITY OF MASSACHUSETTS MEDICAL CENTER (US) 1996-07-11 WO disclosed