SCHEMBL20360536

SCHEMBL20360536

CCCN(CCC)c1c([N+](=O)[O-])cc(C[SH](=O)=O)cc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.58
CYP3A4 P08684 2/20 0.58
MAPK1 P28482 2/20 0.58
TSHR P16473 1/20 0.58
MAPT P10636 4/20 0.44
ALDH3A1 P30838 2/20 0.43
HCAR3 P49019 3/20 0.42
ALDH1A1 P00352 4/20 0.36
VCAM1 P19320 3/20 0.36
LMNA P02545 2/20 0.33
KDM4E B2RXH2 1/20 0.33
SMN1; SMN2 Q16637 2/20 0.32
GAA P10253 1/20 0.32
POLB P06746 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL9524062 0.83 TDP1 (0.63) TDP1CYP3A4MAPK1TSHRMAPT
SCHEMBL1876519 0.79 CYP3A4 (0.67) TDP1CYP3A4MAPK1TSHRMAPT
SCHEMBL11500572 0.78 TDP1 (0.69) TDP1CYP3A4MAPK1TSHRMAPT
SCHEMBL11573454 0.78 TDP1 (0.65) TDP1CYP3A4MAPK1TSHRMAPT
SCHEMBL11494094 0.76 TDP1 (0.63) TDP1CYP3A4MAPK1TSHRMAPT
SCHEMBL11483505 0.75 ALDH3A1 (0.67) TDP1CYP3A4MAPK1TSHRMAPT
Isopropalin SCHEMBL8541202 0.75 TDP1 (0.61) TDP1CYP3A4MAPK1TSHRMAPT
SCHEMBL11651136 0.75 TDP1 (0.75) TDP1CYP3A4MAPK1TSHRMAPT
Isopropalin SCHEMBL55296 0.75 TDP1 (0.61) TDP1CYP3A4MAPK1TSHRMAPT
Trifluralin SCHEMBL8409474 0.74 TDP1 (1.00) TDP1CYP3A4MAPK1TSHRMAPT

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-20180194941-A1 ANTIFOULING COMPOSITION BASF CORPORATION 2018-07-12 US disclosed