Sugi Predict

Sugi Predict / Compounds / SCHEMBL988872

SCHEMBL988872

SCHEMBL988872

N#CC(CC=O)c1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 1/20 0.42
▸ TSHR P16473 1/20 0.42
▸ CYP2D6 P10635 1/20 0.35
▸ ALDH1A1 P00352 6/20 0.35
▸ ESR1 P03372 3/20 0.35
▸ ESR2 Q92731 3/20 0.35
▸ CYP2C19 P33261 2/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ LMNA P02545 3/20 0.33
▸ HTT P42858 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ L3MBTL1 Q9Y468 2/20 0.33
▸ USP2 O75604 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ AKR1C3 P42330 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
SCHEMBL5753201 0.81 TRPA1 (0.39) TRPA1TSHRCYP2D6ALDH1A1ESR1
SCHEMBL18386353 0.81 CCR1 (0.38) TSHRALDH1A1ESR1ESR2CYP2C19
SCHEMBL5879161 0.81 ESR1 (0.37) ALDH1A1ESR1ESR2CYP2C19MEN1
SCHEMBL4694229 0.81 ESR1 (0.58) CYP2D6ALDH1A1ESR1ESR2CYP2C19
SCHEMBL4491007 0.80 SMN1; SMN2 (0.47) TRPA1TSHRALDH1A1ESR1ESR2
SCHEMBL15571133 0.80 TRPA1 (0.42) TRPA1TSHRALDH1A1ESR1ESR2
SCHEMBL7345659 0.77 TRPA1 (0.39) TRPA1TSHRALDH1A1ESR1ESR2
SCHEMBL10402490 0.77 TRPA1 (0.46) TRPA1TSHRCYP2D6ALDH1A1ESR1
SCHEMBL1344877 0.76 TSHR (0.50) TRPA1TSHRALDH1A1ESR1ESR2
SCHEMBL1096439 0.76 TRPA1 (0.38) TRPA1TSHRCYP2D6ALDH1A1ESR1

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-2456309-B1 Azabicyclo[3.2.1]octyl derivatives for use in the treatment of HIV. GLAXOSMITHKLINE LLC (US) 2015-12-23 — — EP disclosed
EP-2456309-B1 Azabicyclo[3.2.1]octyl derivatives for use in the treatment of HIV. GLAXOSMITHKLINE LLC (US) 2015-12-23 — — EP disclosed
US-8592395-B2 Therapeutic compounds GLAXOSMITHKLINE LLC (US) 2013-11-26 — — US disclosed
US-20120295877-A1 Therapeutic Compounds GLAXOSMITHKLINE LLC 2012-11-22 — — US disclosed
US-20120295877-A1 Therapeutic Compounds GLAXOSMITHKLINE LLC 2012-11-22 — — US disclosed
US-20120295877-A1 Therapeutic Compounds GLAXOSMITHKLINE LLC 2012-11-22 — — US disclosed
EP-2456309-A1 THERAPEUTIC COMPOUNDS GlaxoSmithKline LLC (US) 2012-05-30 — — EP disclosed
WO-2011011652-A1 THERAPEUTIC COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-01-27 — — WO disclosed
WO-2011011652-A1 THERAPEUTIC COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-01-27 — — 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 (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-20120295877-A1 Therapeutic Compounds CCR5, CCR1, CXCR3 TRPA1 1815/4885TSHR 4413/4885CYP2D6 1811/4885

“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.