SCHEMBL400754

SCHEMBL400754

COC(=O)c1cc(C)c(O)c(C(F)(F)F)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 3/20 0.51
KDM4E B2RXH2 2/20 0.50
XDH P47989 2/20 0.50
TDP1 Q9NUW8 2/20 0.50
LMNA P02545 1/20 0.50
POLB P06746 1/20 0.50
GAA P10253 1/20 0.50
NFKB1 P19838 1/20 0.50
GFER P55789 1/20 0.50
NFKB2 Q00653 1/20 0.50
RELA Q04206 1/20 0.50
FUT7 Q11130 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
CA12 O43570 3/20 0.47
CA1 P00915 3/20 0.47
CA2 P00918 3/20 0.47
CA7 P43166 3/20 0.47
CA9 Q16790 3/20 0.47
CA14 Q9ULX7 3/20 0.47
PDK2 Q15119 1/20 0.43

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
SCHEMBL30924510 0.85 GAA (0.52) KDM4EXDHTDP1LMNAPOLB
SCHEMBL31573511 0.82 NOTUM (0.65) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL30152983 0.82 CFTR (0.50) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL10321849 0.82 NOTUM (0.50) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL753404 0.82 CFTR (0.50) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL402234 0.82 NOTUM (0.50) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL10322343 0.82 NOTUM (0.50) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL399582 0.82 NOTUM (0.65) NOTUMKDM4EXDHTDP1LMNA
SCHEMBL198717 0.82 KDM4E (0.65) KDM4EXDHTDP1LMNAPOLB
SCHEMBL752815 0.81 MEN1 (0.49) NOTUMKDM4EXDHTDP1LMNA

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-8101774-B2 Ester derivatives and medicinal use thereof JAPAN TOBACCO INC. (JP) 2012-01-24 US disclosed
US-8101774-B2 Ester derivatives and medicinal use thereof JAPAN TOBACCO INC. (JP) 2012-01-24 US disclosed
US-8101774-B2 Ester derivatives and medicinal use thereof JAPAN TOBACCO INC. (JP) 2012-01-24 US disclosed
CN-101056628-B Ester derivatives and medicinal use thereof JAPAN TOBACCO INC 2011-05-25 CN disclosed
CN-101056628-A Ester derivatives and medicinal use thereof JAPAN TOBACCO INC (JP) 2007-10-17 CN disclosed
EP-1803452-A1 ESTER DERIVATIVE AND PHARMACEUTICAL USE THEREOF Japan Tobacco, Inc. (JP) 2007-07-04 EP disclosed
US-20060089392-A1 Ester derivatives and medicinal use thereof JAPAN TOBACCO INC. (JP) 2006-04-27 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 (1 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-20060089392-A1 Ester derivatives and medicinal use thereof MTTP, CETP, LIPA NOTUM 34/4885KDM4E 2908/4885XDH 1927/4885

“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.