SCHEMBL9814467

SCHEMBL9814467

C=CC(=O)OCCCC(C)(C)[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.52
ALDH1A1 P00352 6/20 0.52
CYP3A4 P08684 2/20 0.52
HPGD P15428 1/20 0.51
TP53 P04637 3/20 0.43
HIF1A Q16665 3/20 0.43
HSD17B10 Q99714 1/20 0.43
THRB P10828 2/20 0.41
MAPK1 P28482 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
ATM Q13315 1/20 0.34
HCAR2 Q8TDS4 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
SCHEMBL9814477 0.90 TSHR (0.46) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL29039979 0.80 TSHR (0.59) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL891719 0.80 ALDH1A1 (0.48) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL23494302 0.79 TSHR (0.63) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL9162716 0.78 TSHR (0.57) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL26661210 0.78 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL18051637 0.77 TSHR (0.55) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL20103278 0.76 TSHR (0.59) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL12623816 0.75 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL10286925 0.75 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0290883-B1 MODIFIED DIENE POLYMER RUBBERS SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1991-09-18 EP disclosed
US-4885338-A REACTING ALKALI METAL-CONTAINING CONJUGATED DIENE POLYMER WITH NITROALKYL ACRYLATE OR NITROAMINO COMPOUND; TIRE TREADS, IMPACT RESILIENCE, REDUCED HARDNESS SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1989-12-05 US disclosed
EP-0290883-A1 Modified diene polymer rubbers SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1988-11-17 EP disclosed