Sugi Predict

Sugi Predict / Compounds / SCHEMBL5031404

SCHEMBL5031404

SCHEMBL5031404

CCCCOCCCOc1c(C)ccc(C=O)c1O

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TLR4 O00206 4/20 0.38
▸ ERN1 O75460 1/20 0.36
▸ CYSLTR2 Q9NS75 3/20 0.36
▸ CYSLTR1 Q9Y271 3/20 0.36
▸ ESR1 P03372 1/20 0.35
▸ RARB P10826 2/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ LMNA P02545 2/20 0.35
▸ MAPT P10636 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ TSHR P16473 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ LTA4H P09960 1/20 0.33
▸ PTGS1 P23219 1/20 0.33
▸ PTGS2 P35354 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ SMN1; SMN2 Q16637 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
SCHEMBL453400 0.82 L3MBTL1 (0.40) ERN1MAPTSMN1; SMN2
SCHEMBL13073688 0.76 ERN1 (0.54) ERN1ALDH1A1TSHRPTGS2HPGD
SCHEMBL5031350 0.75 ALDH1A1 (0.33) TLR4RARBALDH1A1LMNAMAPT
SCHEMBL5031337 0.75 KDM4E (0.33) TLR4ALDH1A1LMNAMAPTKDM4E
SCHEMBL27693071 0.75 TLR4 (0.50) TLR4ERN1ALDH1A1LMNAMAPT
SCHEMBL7803159 0.72 ERN1 (0.35) ERN1ALDH1A1TSHR
SCHEMBL27831703 0.72 TLR4 (0.43) TLR4ERN1ALDH1A1LMNAMAPT
SCHEMBL14450788 0.72 GRIN2D (0.40) TLR4ALDH1A1LMNAMAPTKDM4E
SCHEMBL10331738 0.72 ERN1 (0.50) ERN1ALDH1A1
SCHEMBL29712146 0.71 LTA4H (0.43) TLR4ALDH1A1LMNAMAPTKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170355719-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. 2017-12-14 — — US disclosed
EP-3251678-A1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS Anacor Pharmaceuticals, Inc. (US) 2017-12-06 — — EP disclosed
US-9751898-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2017-09-05 — — US disclosed
EP-2613788-B1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS ANACOR PHARMACEUTICALS INC (US) 2017-06-21 — — EP disclosed
US-20140315860-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2014-10-23 — — US disclosed
US-20120115813-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2012-05-10 — — US disclosed
WO-2012033858-A2 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2012-03-15 — — 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 (3 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-20120115813-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX TLR4 90/4885ERN1 3162/4885CYSLTR2 2897/4885
US-20170355719-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX TLR4 90/4885ERN1 3162/4885CYSLTR2 2897/4885
US-20140315860-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX TLR4 90/4885ERN1 3162/4885CYSLTR2 2897/4885

“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.