SCHEMBL9799127

SCHEMBL9799127

CCc1ccc(CN2c3nc(N)[nH]c(=O)c3NC2Br)s1.Nc1nc2c(c(=O)[nH]1)NC(Br)N2Cc1ccco1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPRT1 P00492 2/20 0.43
PNP P00491 5/20 0.42
ALDH1A1 P00352 3/20 0.34
HSD17B10 Q99714 3/20 0.34
BLM P54132 2/20 0.34
POLB P06746 2/20 0.34
MAPT P10636 1/20 0.34
THRB P10828 1/20 0.34
PKM P14618 1/20 0.34
PTPN7 P35236 1/20 0.34
ESR2 Q92731 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
TSHR P16473 2/20 0.33
ADORA2A P29274 2/20 0.33
ADORA2B P29275 2/20 0.33
HTR1E P28566 1/20 0.33
MAPK1 P28482 3/20 0.33
MEN1 O00255 2/20 0.33
LMNA P02545 2/20 0.33

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
SCHEMBL9798192 0.91 HPRT1 (0.50) HPRT1PNP
SCHEMBL9799070 0.89 PNP (0.50) HPRT1PNPALDH1A1HSD17B10PKM
SCHEMBL9798139 0.79 HPRT1 (0.39) HPRT1PNP
SCHEMBL10646545 0.78 PNP (0.51) HPRT1PNPALDH1A1HSD17B10PKM
Hydrochloric Acid SCHEMBL9798343 0.77 PNP (0.50) HPRT1PNPALDH1A1HSD17B10PKM
SCHEMBL9798158 0.75 PNP (0.50) HPRT1PNPALDH1A1HSD17B10MAPT
SCHEMBL9799100 0.73 HPRT1 (0.48) HPRT1PNPSMN1; SMN2
SCHEMBL2128394 0.72 HPRT1 (0.49) HPRT1PNP
SCHEMBL9799122 0.72 PNP (0.63) HPRT1PNPALDH1A1HSD17B10BLM
SCHEMBL10507676 0.71 HPRT1 (0.48) HPRT1PNPALDH1A1HSD17B10PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5051429-A For treatment of autoimmune diseases such as arthritis, lupus, antiinflammatory agents, multiple sclerosis, diabetes and viral diseases WARNER-LAMBERT CO. (US) 1991-09-24 US disclosed
EP-0178178-A2 Purine derivatives WARNER-LAMBERT COMPANY (US) 1986-04-16 EP disclosed