SCHEMBL3712809

SCHEMBL3712809

O=[N+]([O-])c1ccc(SCCO)c(C(F)(F)F)c1

nearest known ligand 0.54

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PDE7A Q13946 1/20 0.54
ALDH1A1 P00352 9/20 0.53
MAPT P10636 5/20 0.47
CA2 P00918 2/20 0.46
POLB P06746 1/20 0.43
CCR2 P41597 1/20 0.42
LMNA P02545 3/20 0.41
HTT P42858 2/20 0.41
MAPK1 P28482 1/20 0.41
TXNRD1 Q16881 1/20 0.41
TXNRD3 Q86VQ6 1/20 0.41
TXNRD2 Q9NNW7 1/20 0.41
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
GAA P10253 1/20 0.40
AKR1C3 P42330 1/20 0.39
AKR1C2 P52895 1/20 0.39

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
SCHEMBL28995332 0.86 PDE7A (0.54) PDE7AALDH1A1MAPTPOLBLMNA
SCHEMBL3712418 0.81 CA2 (0.56) PDE7AALDH1A1MAPTCA2LMNA
SCHEMBL27895137 0.80 PDE7A (0.73) PDE7AALDH1A1MAPTPOLBLMNA
SCHEMBL832001 0.79 ALDH1A1 (0.71) ALDH1A1MAPTCA2HTTMAPK1
SCHEMBL6197626 0.78 ALDH1A1 (0.56) PDE7AALDH1A1MAPTPOLBLMNA
SCHEMBL499483 0.78 GAA (0.56) PDE7AALDH1A1MAPTCA2POLB
SCHEMBL5878665 0.77 PDE7A (0.61) PDE7AALDH1A1MAPTPOLBCCR2
SCHEMBL11097307 0.76 GAA (0.53) PDE7AALDH1A1MAPTCA2POLB
SCHEMBL10950433 0.76 GAA (0.53) ALDH1A1MAPTCA2POLBLMNA
SCHEMBL27912299 0.76 PDE7A (0.59) PDE7AALDH1A1MAPTPOLBLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102317378-B Fluorine containing reactive dyes Sisei printing and dyeing technology (Shanghai) Co.,Ltd. (CN) 2015-08-19 CN disclosed
WO-2010094415-A1 FLUORINE CONTAINING REACTIVE DYES DYSTAR COLOURS DEUTSCHLAND GMBH (DE) 2010-08-26 WO disclosed