SCHEMBL3877979

SCHEMBL3877979

CCOC(=O)C(C)n1ccc2ccc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)cc21

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH1 P35367 2/20 0.39
HRH2 P25021 1/20 0.39
MCL1 Q07820 8/20 0.39
LMNA P02545 1/20 0.37
ACACB O00763 1/20 0.36
NTRK1 P04629 3/20 0.36
TRPV1 Q8NER1 1/20 0.36
ALOX5 P09917 1/20 0.35
PPARG P37231 2/20 0.35
PPARD Q03181 2/20 0.35
PPARA Q07869 2/20 0.35
NPSR1 Q6W5P4 1/20 0.35
POLB P06746 1/20 0.33

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
SCHEMBL1378767 0.90 MCL1 (0.42) MCL1ACACBNTRK1TRPV1PPARG
SCHEMBL3883848 0.83 MCL1 (0.47) HRH1HRH2MCL1LMNATRPV1
SCHEMBL3975113 0.78 PPARD (0.56) MCL1TRPV1PPARGPPARDPPARA
SCHEMBL3873618 0.78 PPARG (0.44) HRH1HRH2MCL1LMNANTRK1
SCHEMBL3873464 0.76 MCL1 (0.44) HRH1HRH2MCL1TRPV1PPARG
SCHEMBL3884705 0.75 MCL1 (0.47) MCL1PPARGPPARDPPARA
SCHEMBL5023327 0.75 PPARD (0.40) HRH1HRH2TRPV1PPARD
SCHEMBL3872245 0.73 TRPV1 (0.41) MCL1LMNAACACBTRPV1ALOX5
SCHEMBL3878445 0.73 PPARG (0.56) MCL1NTRK1PPARGPPARDPPARA
SCHEMBL5484817 0.73 PPARD (0.47) HRH1HRH2LMNAPPARGPPARD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
EP-1781608-A1 INDOLE DERIVATIVES COMPRISING AN ACETYLENE GROUP AS PPAR ACTIVATORS F.HOFFMANN-LA ROCHE AG (CH) 2007-05-09 EP disclosed
WO-2006018174-A1 INDOLE DERIVATIVES COMPRISING AN ACETYLENE GROUP AS PPAR ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2006-02-23 WO 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 HRH1 1494/4885HRH2 1029/4885MCL1 2703/4885

“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.