SCHEMBL9713525

SCHEMBL9713525

CCC(=O)OCCC[C](C)COC(C)=O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAAA Q02083 1/20 0.50
ALDH1A1 P00352 3/20 0.45
HTT P42858 1/20 0.38
DGKA P23743 1/20 0.37
LMNA P02545 1/20 0.37
HSD17B10 Q99714 1/20 0.37
CHRM5 P08912 2/20 0.35
CHRM1 P11229 2/20 0.35
CHRM3 P20309 2/20 0.35
PGR P06401 1/20 0.35
CHRM2 P08172 1/20 0.35
CHRM4 P08173 1/20 0.35
HTR1A P08908 1/20 0.35
CHRNB2 P17787 1/20 0.35
TBXA2R P21731 1/20 0.35
CHRNB4 P30926 1/20 0.35
CHRNA3 P32297 1/20 0.35
CHRNA7 P36544 1/20 0.35
CHRNA4 P43681 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL9713436 0.81 NAAA (0.41) NAAAALDH1A1HTTDGKATSHR
SCHEMBL14944491 0.80 ALDH1A1 (0.62) NAAAALDH1A1HTTDGKALMNA
SCHEMBL11149840 0.80 NAAA (0.68) NAAAALDH1A1HTTDGKALMNA
SCHEMBL14163783 0.78 NAAA (0.59) NAAAALDH1A1HTTDGKADNM1
Acetic Acid Butyl Ester SCHEMBL21815463 0.76 ALDH1A1 (0.78) NAAAALDH1A1HTTDGKALMNA
SCHEMBL181842 0.75 ALDH1A1 (0.58) NAAAALDH1A1HTTDGKALMNA
SCHEMBL2600809 0.75 NAAA (0.73) NAAAALDH1A1HTTDGKATSHR
SCHEMBL50185 0.75 NAAA (0.81) NAAAALDH1A1HTTDGKATSHR
SCHEMBL21986666 0.75 NAAA (0.55) NAAAALDH1A1HTTDGKATSHR
SCHEMBL3478460 0.74 NAAA (0.59) NAAAALDH1A1HTTDGKADNM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5086184-A Herbicides DOWELANCO (US) 1992-02-04 US disclosed
US-4943634-A HERBICIDES ELI LILLY AND COMPANY (US) 1990-07-24 US disclosed
US-4801718-A HERBICIDES ELI LILLY AND COMPANY (US) 1989-01-31 US disclosed
US-4636243-A HERBICIDES ISOXAZOLES ELI LILLY AND COMPANY (US) 1987-01-13 US disclosed
US-4515625-A HERBICIDES ELI LILLY AND COMPANY (US) 1985-05-07 US disclosed
US-4416683-A HERBICIDES ELI LILLY AND COMPANY (US) 1983-11-22 US disclosed