SCHEMBL11221680

SCHEMBL11221680

CCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)S

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.56
ESR1 P03372 1/20 0.40
ALDH1A1 P00352 3/20 0.37
CYSLTR2 Q9NS75 1/20 0.37
CYSLTR1 Q9Y271 1/20 0.37
MGLL Q99685 2/20 0.37
GPR35 Q9HC97 1/20 0.35
LMNA P02545 2/20 0.34
POLB P06746 2/20 0.34
KMT2A Q03164 2/20 0.34
MEN1 O00255 1/20 0.34
GRM8 O00222 1/20 0.34
GRM4 Q14833 1/20 0.34
THRA P10827 1/20 0.34
THRB P10828 1/20 0.34
HTT P42858 2/20 0.33
MITF O75030 1/20 0.33
MAPT P10636 1/20 0.33
CCR6 P51684 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL163072 0.88 TDP1 (0.55) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL11221657 0.87 TDP1 (0.54) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL11221708 0.87 TDP1 (0.54) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL29608839 0.85 TDP1 (0.53) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL20451 0.85 TDP1 (0.53) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL676763 0.85 TDP1 (0.53) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL11221647 0.84 TDP1 (0.54) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL27705250 0.84 TDP1 (0.53) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1
SCHEMBL11119312 0.83 ESR1 (0.38) TDP1ESR1ALDH1A1MGLLKMT2A
SCHEMBL1854850 0.82 GPR35 (0.47) TDP1ESR1ALDH1A1CYSLTR2CYSLTR1

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-4324799-A Fungicidal thioglycolic acid anilides, processes for their manufacture and pesticidal compositions containing them HOECHST AKTIENGESELLSCHAFT (DE) 1982-04-13 US disclosed