SCHEMBL10895136

SCHEMBL10895136

CCC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.50
CYP1A2 P05177 2/20 0.49
ALDH1A1 P00352 7/20 0.49
MAPK1 P28482 4/20 0.49
GPR35 Q9HC97 2/20 0.49
HIF1A Q16665 2/20 0.49
TSHR P16473 2/20 0.49
TP53 P04637 1/20 0.49
HPGD P15428 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
TXNRD1 Q16881 1/20 0.47
TXNRD3 Q86VQ6 1/20 0.47
TXNRD2 Q9NNW7 1/20 0.47
GRM8 O00222 1/20 0.46
GRM4 Q14833 1/20 0.46
CRHBP P24387 1/20 0.46
CRHR2 Q13324 1/20 0.46
MAPT P10636 4/20 0.43
HSP90AA1 P07900 1/20 0.43
TLR9 Q9NR96 1/20 0.43

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
SCHEMBL11113945 0.87 TDP1 (0.47) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL4197252 0.83 CYP1A2 (0.50) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL31248053 0.83 CYP1A2 (0.50) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL9735630 0.80 PDK1 (0.55) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL11769974 0.80 CYP1A2 (0.58) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL11426135 0.80 TDP1 (0.59) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL11796472 0.79 GRM8 (0.47) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL9026746 0.79 TDP1 (0.46) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL20623073 0.79 TDP1 (0.46) TDP1CYP1A2ALDH1A1MAPK1GPR35
SCHEMBL18138437 0.79 TDP1 (0.53) TDP1CYP1A2ALDH1A1MAPK1GPR35

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
US-4629466-A Oxidation hair dyes comprising bis-(2,4-diaminophenyl)-alkanes as coupling components HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 1986-12-16 US disclosed
EP-0107027-B1 HAIR DYEING COMPOSITIONS Henkel Kommanditgesellschaft auf Aktien (DE) 1985-12-18 EP disclosed
EP-0107027-A1 Hair dyeing compositions Henkel Kommanditgesellschaft auf Aktien (DE) 1984-05-02 EP disclosed