Sugi Predict

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SCHEMBL5004274

SCHEMBL5004274

CCOC(=O)Cn1ccc2ccc(NC(=O)CCC#Cc3cccc(OC(F)(F)F)c3)cc21

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NR5A1 Q13285 1/20 0.40
▸ FFAR1 O14842 1/20 0.39
▸ LMNA P02545 2/20 0.38
▸ ALDH1A1 P00352 2/20 0.38
▸ HPGD P15428 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ CNR1 P21554 3/20 0.37
▸ TRPA1 O75762 1/20 0.37
▸ POLB P06746 2/20 0.36
▸ PRMT5 O14744 1/20 0.36
▸ WDR77 Q9BQA1 1/20 0.36
▸ KMT2A Q03164 2/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ CYP1A2 P05177 2/20 0.35
▸ CYP2C19 P33261 2/20 0.35
▸ TRPV1 Q8NER1 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ TSHR P16473 1/20 0.35

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
SCHEMBL3872201 0.91 LMNA (0.43) NR5A1LMNAALDH1A1HPGDSMN1; SMN2
SCHEMBL3873464 0.83 MCL1 (0.44) FFAR1KMT2ATRPV1MAPT
SCHEMBL3876141 0.79 TRPV1 (0.46) NR5A1LMNAALDH1A1HPGDTRPA1
SCHEMBL1379653 0.75 FFAR1 (0.42) FFAR1KMT2ATRPV1
SCHEMBL3883848 0.74 MCL1 (0.47) LMNAPOLBTRPV1
SCHEMBL3877960 0.73 MCL1 (0.45) KMT2AMAPT
SCHEMBL3872245 0.73 TRPV1 (0.41) NR5A1LMNAALDH1A1HPGDSMN1; SMN2
SCHEMBL3873483 0.73 TRPV1 (0.42) NR5A1LMNAALDH1A1HPGDSMN1; SMN2
SCHEMBL3883862 0.72 ALDH1A1 (0.41) ALDH1A1HPGDKMT2AMEN1MAPT
SCHEMBL3872102 0.72 PPARD (0.53) FFAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 NR5A1 217/4885FFAR1 5/4885LMNA 1560/4885

“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.