SCHEMBL5041952

SCHEMBL5041952

O=C(O)COCc1ccc(-c2ccccc2)cc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.57
ABCC4 O15439 1/20 0.57
LMNA P02545 1/20 0.57
GAA P10253 1/20 0.57
PTGS1 P23219 1/20 0.57
HTT P42858 1/20 0.57
FFAR1 O14842 4/20 0.53
IDO1 P14902 2/20 0.52
AGXT P21549 2/20 0.52
HRH3 Q9Y5N1 1/20 0.50
PPARG P37231 1/20 0.49
PPARD Q03181 1/20 0.49
NPC1 O15118 1/20 0.47
RAB9A P51151 1/20 0.47
NAAA Q02083 1/20 0.47
MMP12 P39900 3/20 0.47
PTPN1 P18031 1/20 0.47
MMP13 P45452 2/20 0.46
FFAR4 Q5NUL3 1/20 0.45
SRR Q9GZT4 1/20 0.45

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
SCHEMBL231282 0.88 TSHR (0.61) TSHRNPC1RAB9A
Hydrochloric Acid SCHEMBL7053203 0.86 TSHR (0.58) TSHRAGXTNPC1RAB9A
SCHEMBL4226282 0.86 TSHR (0.58) TSHRNPC1RAB9A
SCHEMBL11334466 0.85 PPARG (0.54) IDO1AGXTHRH3PPARGPPARD
SCHEMBL6576560 0.82 LTB4R2 (0.51)
SCHEMBL5040591 0.82 CA2 (0.56) LMNAIDO1HRH3
SCHEMBL2781355 0.81 TSHR (0.70) TSHRABCC4LMNAGAAPTGS1
Acetic Acid SCHEMBL28567289 0.81 ALDH1A1 (0.55) TSHRNPC1RAB9A
SCHEMBL26880014 0.81 SMN1; SMN2 (0.49) TSHRABCC4LMNAGAAPTGS1
SCHEMBL159710 0.80 TSHR (0.42) TSHRFFAR1HRH3NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2007372-B1 DIALKYL ETHER DELIVERY AGENTS EMISPHERE TECH INC (US) 2015-03-04 EP disclosed
US-20090092580-A1 DIALKYL ETHER DELIVERY AGENTS EMISPHERE TECHNOLOGIES INC. (US) 2009-04-09 US disclosed
US-20090092580-A1 DIALKYL ETHER DELIVERY AGENTS EMISPHERE TECHNOLOGIES INC. (US) 2009-04-09 US disclosed
EP-1567498-B1 MANDELIC ACID DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-01-23 EP disclosed
WO-2007121471-A2 DIALKYL ETHER DELIVERY AGENTS EMISPHERE TECHNOLOGIES, INC. (US) 2007-10-25 WO disclosed
US-7129238-B2 Mandelic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2006-10-31 US disclosed
EP-1567498-A2 MANDELIC ACID DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2005-08-31 EP disclosed
US-20040122057-A1 Novel mandelic acid derivatives HOFFMANN-LA ROCHE INC. 2004-06-24 US disclosed
WO-2004048335-A2 MANDELIC ACID DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2004-06-10 WO 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 (2 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-20040122057-A1 Novel mandelic acid derivatives F7, F11, F9 TSHR 2403/4885ABCC4 3015/4885LMNA 1694/4885
US-20090092580-A1 DIALKYL ETHER DELIVERY AGENTS LIPA, SLC10A1, ABCB11 TSHR 2415/4885ABCC4 87/4885LMNA 1374/4885

“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.