SCHEMBL13198053

SCHEMBL13198053

COc1cc2cccc([N+](=O)[O-])c2cc1CCC(C)=O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.42
LMNA P02545 3/20 0.42
TP53 P04637 1/20 0.42
CYP1A2 P05177 1/20 0.42
BRCA1 P38398 1/20 0.42
HNF4A P41235 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
HIF1A Q16665 1/20 0.42
TDP1 Q9NUW8 2/20 0.41
NQO2 P16083 1/20 0.40
MTNR1A P48039 1/20 0.40
MTNR1B P49286 1/20 0.40
CASP3 P42574 1/20 0.40
SENP8 Q96LD8 1/20 0.40
SENP7 Q9BQF6 1/20 0.40
SENP6 Q9GZR1 1/20 0.40
MAPT P10636 2/20 0.40
MEN1 O00255 1/20 0.40
PKM P14618 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL9609231 0.91 MAPT (0.43) ALDH1A1LMNATP53CYP1A2BRCA1
SCHEMBL13206931 0.89 MTNR1A (0.49) ALDH1A1LMNATP53CYP1A2BRCA1
SCHEMBL13198026 0.88 CYP3A4 (0.49) ALDH1A1LMNATP53CYP1A2BRCA1
SCHEMBL13198050 0.84 IAPP (0.44) ALDH1A1SMN1; SMN2TDP1MAPTMEN1
SCHEMBL9609237 0.84 ALDH1A1 (0.46) ALDH1A1LMNATP53CYP1A2BRCA1
SCHEMBL9609207 0.83 HSD17B10 (0.45) ALDH1A1LMNATP53CYP1A2BRCA1
SCHEMBL13206982 0.82 TDP1 (0.44) ALDH1A1LMNATP53CYP1A2BRCA1
SCHEMBL13198049 0.81 ALDH1A1 (0.34) ALDH1A1LMNAMAPTMEN1PKM
SCHEMBL9609219 0.79 ALDH1A1 (0.45) ALDH1A1LMNATDP1CASP3SENP8
SCHEMBL426021 0.79 ALDH1A1 (0.56) ALDH1A1LMNATP53CYP1A2BRCA1

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
US-7776568-B2 Rhodamine dye compounds for patterns with DNA sequences for kits APPLIED BIOSYSTEMS, LLC (US) 2010-08-17 US disclosed