SCHEMBL29901692

SCHEMBL29901692

COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCN2

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 11/20 0.46
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
MAPK1 P28482 1/20 0.46
MAPT P10636 8/20 0.43
HTT P42858 1/20 0.43
KDM4E B2RXH2 5/20 0.42
POLB P06746 4/20 0.42
TDP1 Q9NUW8 3/20 0.42
GAA P10253 3/20 0.42
RECQL P46063 2/20 0.42
NR4A1 P22736 1/20 0.42
SIRT6 Q8N6T7 1/20 0.41
RAB9A P51151 2/20 0.39
LMNA P02545 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CHEK1 O14757 1/20 0.39
PDGFRB P09619 1/20 0.38
FGFR1 P11362 1/20 0.38
PDGFRA P16234 1/20 0.38

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
SCHEMBL28834807 1.00 ALDH1A1 (0.46) ALDH1A1MEN1KMT2AMAPK1MAPT
SCHEMBL25387147 0.83 MAPT (0.45) ALDH1A1MEN1KMT2AMAPK1MAPT
SCHEMBL30514054 0.83 ALDH1A1 (0.62) ALDH1A1MEN1KMT2AMAPK1MAPT
SCHEMBL666308 0.83 ALDH1A1 (0.62) ALDH1A1MEN1KMT2AMAPK1MAPT
SCHEMBL34474868 0.80 ALDH1A1 (0.46) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL28831801 0.79 ALDH1A1 (0.42) ALDH1A1MEN1KMT2AMAPK1MAPT
SCHEMBL30278518 0.79 PKM (0.45) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL22222078 0.79 PKM (0.45) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL17934322 0.79 RAB9A (0.50) ALDH1A1MEN1KMT2AMAPK1MAPT
SCHEMBL23578587 0.78 ALDH1A1 (0.41) ALDH1A1MEN1KMT2AMAPK1MAPT

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-115028644-A SOS1 inhibitor heterocyclic compounds 首药控股(北京)股份有限公司 2022-09-09 CN disclosed