SCHEMBL2211396

SCHEMBL2211396

COc1ccc(OCCC(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APLNR P35414 2/20 0.40
ALDH1A1 P00352 3/20 0.34
TSHR P16473 2/20 0.33
CYP2C9 P11712 2/20 0.33
CYP24A1 Q07973 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
MAPT P10636 2/20 0.33
MMP3 P08254 1/20 0.32
LMNA P02545 2/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
PPARA Q07869 1/20 0.32
HTT P42858 1/20 0.32
KDM4E B2RXH2 1/20 0.32
POLB P06746 1/20 0.32
HPGD P15428 1/20 0.32
CYP2C19 P33261 1/20 0.32
MTNR1A P48039 1/20 0.32
MTNR1B P49286 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32

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
SCHEMBL2211391 1.00 APLNR (0.40) APLNRALDH1A1TSHRCYP2C9CYP24A1
SCHEMBL14453244 0.86 APLNR (0.40) APLNRCYP24A1L3MBTL1POLB
SCHEMBL2269755 0.80
SCHEMBL7967616 0.80 TBXAS1 (0.44) APLNRMMP3POLB
SCHEMBL2212440 0.77 KDM4E (0.41) ALDH1A1TSHRCYP2C9L3MBTL1MAPT
SCHEMBL14212533 0.75 DUT (0.33)
SCHEMBL12288897 0.75 CA2 (0.32)
SCHEMBL14667541 0.72 CA2 (0.38)
SCHEMBL13198967 0.72 ALDH1A1 (0.30) ALDH1A1
SCHEMBL22531724 0.70

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110237511-A1 EP4 Receptor Agonist, Compositions and Methods Thereof MERCK FROSST CANADA (CA) 2011-09-29 US disclosed
US-RE42562-E1 EP4 receptor agonist, compositions and methods thereof MERCK FROSST CANADA (CA) 2011-07-19 US disclosed
EP-1613621-B1 PROSTAGLANDIN ANALOGS AS EP4 RECEPTOR AGONISTS MERCK FROSST CANADA LTD (CA) 2010-07-21 EP disclosed
US-7238710-B2 EP4 receptor agonist, compositions and methods thereof MERCK FROSST CANADA, LTD. (CA) 2007-07-03 US disclosed
US-7053085-B2 A piperidin-2-one, 1,3-oxazinan-2-one, or 1,3-thiazinan-2-one compound for treatment of glaucoma, mediating the bone modeling and remodeling processes of the osteoblasts and osteoclasts; 7-{(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-oxazinan-3-yl}heptanoic acid; side effect reduction MERCK & CO. INC. (US) 2006-05-30 US disclosed
US-20050227969-A1 EP4 receptor agonist, compositions and methods thereof MERCK CANADA INC. (CA) 2005-10-13 US disclosed
US-20040198701-A1 EP4 receptor agonist, compositions and methods thereof MERCK CANADA INC. (CA) 2004-10-07 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040198701-A1 EP4 receptor agonist, compositions and methods thereof PTGER4, PTGER1, PTGER3 APLNR 237/4885ALDH1A1 3096/4885TSHR 671/4885
US-20110237511-A1 EP4 Receptor Agonist, Compositions and Methods Thereof PTGER4, PTGER1, PTGER3 APLNR 235/4885ALDH1A1 3109/4885TSHR 692/4885
US-20050227969-A1 EP4 receptor agonist, compositions and methods thereof PTGER4, PTGER1, PTGER3 APLNR 235/4885ALDH1A1 3109/4885TSHR 692/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.