SCHEMBL5264646

SCHEMBL5264646

Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCCCOc1c(C)cc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.53
GPR35 Q9HC97 2/20 0.53
MAPT P10636 6/20 0.47
TDP1 Q9NUW8 5/20 0.47
MAPK1 P28482 3/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
TSHR P16473 2/20 0.42
LMNA P02545 3/20 0.41
HTT P42858 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
MITF O75030 1/20 0.41
CCR6 P51684 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
HPGD P15428 2/20 0.40
KMT2A Q03164 5/20 0.40
MEN1 O00255 4/20 0.40
POLB P06746 1/20 0.40
CYP3A4 P08684 2/20 0.40
KDM4E B2RXH2 1/20 0.40
TTR P02766 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
SCHEMBL11511728 0.90 ALDH1A1 (0.46) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL6262534 0.89 ALDH1A1 (0.49) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL11512531 0.87 ALDH1A1 (0.53) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL6257416 0.85 ALDH1A1 (0.45) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL28676524 0.81 ALDH1A1 (0.50) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL5491264 0.81 ALDH1A1 (0.58) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL1149131 0.80 ALDH1A1 (0.43) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL1875008 0.79 ALDH1A1 (0.56) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL10872347 0.78 ALDH1A1 (0.44) ALDH1A1GPR35MAPTTDP1MAPK1
SCHEMBL1091374 0.78 ALDH1A1 (0.54) ALDH1A1GPR35MAPTTDP1MAPK1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1406577-B1 NOVEL COUPLER COMPONENTS FOR OXIDATIVE HAIR COLOURING HENKEL KGAA (DE) 2007-10-10 EP disclosed
EP-1406577-A1 NOVEL COUPLER COMPONENTS FOR OXIDATIVE HAIR COLOURING Henkel Kommanditgesellschaft auf Aktien (DE) 2004-04-14 EP disclosed
WO-2002100364-A1 NOVEL COUPLER COMPONENTS FOR OXIDATIVE HAIR COLOURING HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 2002-12-19 WO disclosed