SCHEMBL28708249

SCHEMBL28708249

COC(=O)c1cc(O)c(OC)cc1[N+](=O)[O-].COc1cc([N+](=O)[O-])c(C(=O)O)cc1O

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.46
HTT P42858 1/20 0.46
PKM P14618 2/20 0.46
TPMT P51580 1/20 0.46
TDP1 Q9NUW8 2/20 0.44
CYP3A4 P08684 2/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
NPC1 O15118 1/20 0.44
LMNA P02545 3/20 0.43
ABCB1 P08183 1/20 0.43
MAPT P10636 1/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
ALDH1A1 P00352 1/20 0.42
TSHR P16473 1/20 0.42

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
SCHEMBL1013315 0.94 POLB (0.50) POLBHTTPKMTDP1CYP3A4
SCHEMBL215923 0.93 TPMT (0.51) POLBHTTPKMTPMTCYP3A4
SCHEMBL29465792 0.93 TPMT (0.51) POLBHTTPKMTPMTCYP3A4
Potassium Ion SCHEMBL2681690 0.91 TPMT (0.50) POLBHTTPKMTPMTCYP3A4
SCHEMBL2681686 0.91 TPMT (0.50) POLBHTTPKMTPMTCYP3A4
SCHEMBL3698713 0.90 PKM (0.52) POLBHTTPKMTPMTCYP3A4
SCHEMBL29734700 0.88 POLB (0.50) POLBHTTPKMTDP1CYP3A4
SCHEMBL5256629 0.88 POLB (0.50) POLBHTTPKMTDP1CYP3A4
SCHEMBL16945800 0.87 PKM (0.55) POLBHTTPKMTPMTCYP3A4
SCHEMBL28708248 0.86 POLB (0.50) POLBHTTPKMCYP3A4L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114026083-A Heterocyclic inhibitors of tyrosine kinases 德州大学系统董事会 2022-02-08 CN disclosed