SCHEMBL2840702

SCHEMBL2840702

CNc1cc(OCC(O)CO)ccc1[N+](=O)[O-].CNc1cc(OCCO)ccc1[N+](=O)[O-].COc1cc([N+](=O)[O-])ccc1NCCO.O=[N+]([O-])c1cc(OCC(O)CO)ccc1NCCO

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.52
TSHR P16473 1/20 0.52
MAPT P10636 6/20 0.41
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
PKM P14618 2/20 0.40
LMNA P02545 1/20 0.40
KDM4E B2RXH2 2/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
ALPG P10696 1/20 0.39
PTGER3 P43115 1/20 0.38
ALDH1A1 P00352 3/20 0.37
GAA P10253 1/20 0.37
HTT P42858 1/20 0.37
SIRT5 Q9NXA8 1/20 0.36

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
SCHEMBL11048795 0.80 TDP1 (0.45) TDP1TSHRMAPTPKMLMNA
SCHEMBL29392841 0.80 ALDH1A1 (0.51) TDP1TSHRMAPTKMT2APKM
SCHEMBL109574 0.80 ALDH1A1 (0.51) TDP1TSHRMAPTKMT2APKM
SCHEMBL128166 0.78 TSHR (0.45) TSHRMAPTKMT2ALMNACYP1A2
SCHEMBL2473470 0.75 TSHR (0.60) TDP1TSHRMAPTKMT2APKM
SCHEMBL111537 0.74 TSHR (0.73) TDP1TSHRMAPTKMT2APKM
SCHEMBL111211 0.74 MAPT (0.49) TDP1TSHRMAPTKMT2AMEN1
SCHEMBL29392600 0.74 MAPT (0.49) TDP1TSHRMAPTKMT2AMEN1
SCHEMBL29390085 0.74 TSHR (0.73) TDP1TSHRMAPTKMT2APKM
SCHEMBL10534495 0.73 HCAR3 (0.56) TDP1TSHRMAPTKMT2AMEN1

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-2010100231-A1 DEVICE FOR DISPENSING A COLOURING COMPOSITION FOR KERATIN FIBRES AND ASSOCIATED PROCESS L'OREAL (FR) 2010-09-10 WO disclosed