SCHEMBL804954

SCHEMBL804954

C=CC(=O)NCC(CC(C)(C)C)C(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.42
ALDH1A1 P00352 2/20 0.42
MAPK1 P28482 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ZDHHC20 Q5W0Z9 1/20 0.37
ZDHHC2 Q9UIJ5 1/20 0.37
GAA P10253 1/20 0.33
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
TGM2 P21980 2/20 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
SCHEMBL23896681 0.89 TSHR (0.48) TSHRALDH1A1MAPK1TDP1ZDHHC20
SCHEMBL7100180 0.80 TSHR (0.43) TSHRALDH1A1MAPK1TDP1ZDHHC20
SCHEMBL804956 0.77 KDM4E (0.33) TSHRALDH1A1MAPK1
SCHEMBL19542927 0.76 POLB (0.32)
SCHEMBL804973 0.75 TGFBR1 (0.33)
SCHEMBL14652324 0.74 TSHR (0.41) TSHRALDH1A1MAPK1TDP1ZDHHC20
SCHEMBL14753935 0.73
SCHEMBL24292550 0.72
SCHEMBL11982315 0.71 CA1 (0.31) GAA
SCHEMBL12285627 0.71 TSHR (0.42) TSHRALDH1A1MAPK1TDP1ZDHHC20

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-20120069084-A1 INK COMPOSITION, INK SET AND IMAGE FORMING METHOD FUJIFILM CORPORATION (JP) 2012-03-22 US disclosed