SCHEMBL3453557

SCHEMBL3453557

C=CC(=O)OCC(CC)CCC(C)C#N

nearest known ligand 0.61

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 9/20 0.61
HPGD P15428 1/20 0.37
CYP3A4 P08684 4/20 0.36
TDP1 Q9NUW8 2/20 0.36
ATM Q13315 1/20 0.36
ALDH1A1 P00352 6/20 0.33
TP53 P04637 3/20 0.33
HIF1A Q16665 3/20 0.33
MAPK1 P28482 2/20 0.33
LMNA P02545 2/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HSD17B10 Q99714 1/20 0.33
CA2 P00918 1/20 0.32
THRB P10828 1/20 0.32
RECQL P46063 1/20 0.31
PRSS1 P07477 1/20 0.31
PRSS2 P07478 1/20 0.31
PRSS3 P35030 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
SCHEMBL10065880 0.81 TSHR (0.69) TSHRHPGDCYP3A4TDP1ATM
SCHEMBL21237772 0.81 TSHR (0.69) TSHRHPGDCYP3A4TDP1ATM
SCHEMBL809780 0.81 TSHR (0.62) TSHRHPGDCYP3A4ALDH1A1TP53
SCHEMBL529825 0.79 TSHR (0.70) TSHRHPGDCYP3A4TDP1ATM
SCHEMBL5887492 0.79 TSHR (0.81) TSHRHPGDCYP3A4TDP1ATM
SCHEMBL74390 0.79 TSHR (0.73) TSHRHPGDCYP3A4TDP1ATM
SCHEMBL27592201 0.79 TSHR (0.72) TSHRHPGDCYP3A4TDP1ATM
Acrylonitrile SCHEMBL7720260 0.78 TSHR (0.83) TSHRHPGDCYP3A4TDP1ATM
SCHEMBL21331667 0.78 TSHR (0.52) TSHRHPGDCYP3A4TDP1ALDH1A1
SCHEMBL11545972 0.78 TSHR (0.73) TSHRHPGDCYP3A4TDP1ATM

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
EP-2154196-B1 ACRYLIC RUBBER COMPOSITION, VULCANIZED RUBBER OBTAINED THEREFROM, AND USE THEREOF DENKA COMPANY LTD (JP) 2017-01-25 EP disclosed
EP-2154196-A1 ACRYLIC RUBBER COMPOSITION, VULCANIZED RUBBER OBTAINED THEREFROM, AND USE THEREOF Denki Kagaku Kogyo Kabushiki Kaisha (JP) 2010-02-17 EP disclosed