SCHEMBL21496937

SCHEMBL21496937

O=[N+]([O-])c1ccc2cc[nH]c2c1.O=[N+]([O-])c1cccc2[nH]ccc12

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.48
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
GAA P10253 2/20 0.46
GFER P55789 1/20 0.46
PKM P14618 1/20 0.44
PKLR P30613 1/20 0.44
MAPT P10636 4/20 0.41
NOS1 P29475 2/20 0.41
CYP3A4 P08684 2/20 0.41
LMNA P02545 2/20 0.41
ALOX15 P16050 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
POLB P06746 1/20 0.40
DAO P14920 1/20 0.39
NAMPT P43490 1/20 0.39
XDH P47989 1/20 0.39
CTSV O60911 1/20 0.39
CTSL P07711 1/20 0.39
HRH4 Q9H3N8 1/20 0.39

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
SCHEMBL19410285 0.89 ALDH1A1 (0.48) ALDH1A1MEN1KMT2AGAAGFER
SCHEMBL29471420 0.84 ALDH1A1 (0.64) ALDH1A1MEN1KMT2AGAAGFER
SCHEMBL29904251 0.84 MAPT (0.54) ALDH1A1MAPTNOS1CYP3A4LMNA
SCHEMBL28549 0.84 ALDH1A1 (0.64) ALDH1A1MEN1KMT2AGAAGFER
SCHEMBL30011 0.84 MAPT (0.54) ALDH1A1MAPTNOS1CYP3A4LMNA
Indole SCHEMBL710464 0.83 TRPA1 (0.55) ALDH1A1MEN1KMT2APKMPKLR
Pyrimidine SCHEMBL28222787 0.77 MAPT (0.49) ALDH1A1MEN1KMT2AMAPTNOS1
SCHEMBL8487610 0.75 TDP1 (0.50) ALDH1A1MEN1KMT2APKMPKLR
SCHEMBL1225953 0.74 PGR (0.51) MEN1KMT2AMAPTLMNAPOLB
Indole SCHEMBL27976837 0.73 TRPA1 (0.63) ALDH1A1MEN1KMT2AGAAMAPT

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
EP-3781711-A1 SINGLE-STRANDED BREAK DETECTION IN DOUBLE-STRANDED DNA MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2021-02-24 EP disclosed
WO-2019204585-A1 SINGLE-STRANDED BREAK DETECTION IN DOUBLE-STRANDED DNA MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2019-10-24 WO disclosed