SCHEMBL1379653

SCHEMBL1379653

CN(C(=O)CCC#Cc1cccc(OC(F)(F)F)c1)c1ccc2ccn(CC(=O)O)c2c1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.42
PPARD Q03181 5/20 0.36
PPARA Q07869 4/20 0.36
PPARG P37231 2/20 0.36
TRPV1 Q8NER1 1/20 0.35
KMT2A Q03164 1/20 0.34
GRM5 P41594 1/20 0.33
PLA2G10 O15496 3/20 0.33
PLA2G2A P14555 3/20 0.33
PLA2G5 P39877 3/20 0.33
HAO1 Q9UJM8 2/20 0.33
ADORA2B P29275 2/20 0.32
MCL1 Q07820 1/20 0.32
MLYCD O95822 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
SCHEMBL1381281 0.91 TRPV1 (0.40) FFAR1PPARDPPARAPPARGTRPV1
SCHEMBL5176763 0.80 NLRP3 (0.42) FFAR1GRM5HAO1ADORA2BMLYCD
SCHEMBL3872102 0.80 PPARD (0.53) FFAR1PPARDPPARAPPARGMCL1
SCHEMBL5004274 0.75 NR5A1 (0.40) FFAR1TRPV1KMT2A
SCHEMBL3873464 0.74 MCL1 (0.44) FFAR1PPARDPPARAPPARGTRPV1
SCHEMBL3874608 0.74 FFAR1 (0.67) FFAR1GRM5HAO1
SCHEMBL3975113 0.71 PPARD (0.56) PPARDPPARAPPARGTRPV1MCL1
SCHEMBL3876123 0.71 TRPV1 (0.43) PPARDPPARAPPARGTRPV1PLA2G10
SCHEMBL3871621 0.71 TRPV1 (0.41) FFAR1PPARDPPARAPPARGTRPV1
SCHEMBL1382381 0.70 PPARD (0.55) PPARDPPARAPPARGMCL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4629106-B2 2011-02-09 JP claimed
EP-1781608-B1 INDOLE DERIVATIVES COMPRISING AN ACETYLENE GROUP AS PPAR ACTIVATORS HOFFMANN LA ROCHE (CH) 2009-10-21 EP claimed
US-7405236-B2 Indole derivatives comprising an acetylene group HOFFMAN-LA ROCHE INC. (US) 2008-07-29 US claimed
JP-2008509947-A 2008-04-03 JP claimed
EP-1781608-A1 INDOLE DERIVATIVES COMPRISING AN ACETYLENE GROUP AS PPAR ACTIVATORS F.HOFFMANN-LA ROCHE AG (CH) 2007-05-09 EP claimed
WO-2006018174-A1 INDOLE DERIVATIVES COMPRISING AN ACETYLENE GROUP AS PPAR ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2006-02-23 WO claimed
US-20060035956-A1 e.g. {6-[5-(4-trifluoromethoxy-phenyl)-pent-4-ynyloxy]-indol-1-yl}-acetic acid; peroxisome proliferator activated receptor PPAR delta or PPAR alpha agonist; antidiabetic, antiinflammatory agent, cardiovascular disorders; non-insulin dependent diabetes, insulin resistance, atherosclerosis HOFFMANN-LA ROCHE INC. 2006-02-16 US claimed
EP-1781608-B1 INDOLE DERIVATIVES COMPRISING AN ACETYLENE GROUP AS PPAR ACTIVATORS HOFFMANN LA ROCHE (CH) 2009-10-21 EP disclosed
US-7405236-B2 Indole derivatives comprising an acetylene group HOFFMAN-LA ROCHE INC. (US) 2008-07-29 US disclosed
US-20060035956-A1 e.g. {6-[5-(4-trifluoromethoxy-phenyl)-pent-4-ynyloxy]-indol-1-yl}-acetic acid; peroxisome proliferator activated receptor PPAR delta or PPAR alpha agonist; antidiabetic, antiinflammatory agent, cardiovascular disorders; non-insulin dependent diabetes, insulin resistance, atherosclerosis HOFFMANN-LA ROCHE INC. 2006-02-16 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-20060035956-A1 e.g. {6-[5-(4-trifluoromethoxy-phenyl)-pent-4-ynyloxy]-indol-1-yl}-acetic acid; peroxisome proliferator activated receptor PPAR delta or PPAR alpha agonist; antidiabetic, antiinflammatory agent, cardiovascular disorders; non-insulin dependent diabetes, insulin resistance, atherosclerosis PPARD, PPARG, PPARA FFAR1 5/4885PPARD 1/4885PPARA 3/4885

“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.