SCHEMBL13020971

SCHEMBL13020971

O=C1C=C(Nc2ccc(NCCC[N+]([O-])(CCO)CCO)cc2)C(=O)C=C1NCCO

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ DNM1 Q05193 1/20 0.40
▸ CYP1A2 P05177 1/20 0.38
▸ MAPT P10636 4/20 0.34
▸ SMN1; SMN2 Q16637 2/20 0.34
▸ TP53 P04637 1/20 0.34
▸ CYP3A4 P08684 1/20 0.34
▸ CASP1 P29466 1/20 0.34
▸ BLM P54132 1/20 0.34
▸ CASP7 P55210 1/20 0.34
▸ KDM4E B2RXH2 3/20 0.32
▸ APAF1 O14727 3/20 0.32
▸ CASP3 P42574 2/20 0.32
▸ SENP8 Q96LD8 2/20 0.32
▸ SENP7 Q9BQF6 2/20 0.32
▸ SENP6 Q9GZR1 2/20 0.32
▸ TDP2 O95551 2/20 0.32
▸ ALDH1A1 P00352 2/20 0.32
▸ GAA P10253 2/20 0.32
▸ MAPK1 P28482 2/20 0.32
▸ L3MBTL1 Q9Y468 2/20 0.32

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
SCHEMBL3476002 0.93 DNM1 (0.42) DNM1CYP1A2MAPTSMN1; SMN2TP53
SCHEMBL13021555 0.83 DNM1 (0.40) DNM1CYP1A2MAPTSMN1; SMN2TP53
SCHEMBL13020948 0.80 DNM1 (0.34) DNM1
SCHEMBL13020947 0.80 DNM1 (0.31) DNM1CA12CA1CA2CA9
SCHEMBL12997449 0.79 DNM1 (0.43) DNM1CYP1A2MAPTSMN1; SMN2TP53
SCHEMBL13020972 0.77 CYP1A2 (0.31) CYP1A2
SCHEMBL13024095 0.76 — —
SCHEMBL15022768 0.76 DNM1 (0.71) DNM1MAPTSMN1; SMN2TP53CYP3A4
SCHEMBL15022915 0.74 DNM1 (0.50) DNM1CYP1A2MAPTSMN1; SMN2TP53
SCHEMBL12997204 0.74 DNM1 (0.44) DNM1MAPTSMN1; SMN2TP53CYP3A4

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
WO-2010142776-A1 N-OXIDIZED AZOMETHINE DIRECT DYES OR REDUCED PRECURSORS OF THESE DYES OBTAINED FROM SECONDARY, N-ALKYLAMINATED PARA-PHENYLENEDIAMINES, METHOD OF HAIR DYEING USING THESE DYES L'OREAL (FR) 2010-12-16 — — WO disclosed
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