Sugi Predict

Sugi Predict / Compounds / SCHEMBL3727645

SCHEMBL3727645

SCHEMBL3727645

COC(=O)C(Cc1ccc([N+](=O)[O-])c(C(=O)N(C)C)c1)C(=O)OCc1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.41
▸ GSTP1 P09211 1/20 0.40
▸ GSTM2 P28161 1/20 0.40
▸ MEN1 O00255 2/20 0.39
▸ KMT2A Q03164 2/20 0.39
▸ ITGA4 P13612 1/20 0.39
▸ ITGB7 P26010 1/20 0.39
▸ LMNA P02545 2/20 0.39
▸ PPARG P37231 2/20 0.38
▸ PPARD Q03181 2/20 0.38
▸ PPARA Q07869 2/20 0.38
▸ NPC1 O15118 1/20 0.37
▸ MITF O75030 1/20 0.37
▸ MAPT P10636 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ HTT P42858 1/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ CCR6 P51684 1/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37
▸ HPGD P15428 1/20 0.37

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
SCHEMBL13579886 0.83 PPARG (0.40) ALDH1A1PPARGPPARDPPARAMAPT
SCHEMBL402138 0.78 KMT2A (0.42) ALDH1A1MEN1KMT2ALMNANPC1
SCHEMBL3727651 0.76 ABCB1 (0.37) ALDH1A1GSTP1GSTM2MEN1KMT2A
SCHEMBL5064967 0.75 BACE1 (0.51) ALDH1A1MEN1KMT2ALMNANPC1
SCHEMBL3727650 0.75 ALDH1A1 (0.37) ALDH1A1GSTP1GSTM2MEN1KMT2A
SCHEMBL6473025 0.75 MMP8 (0.55) ALDH1A1PPARGPPARDPPARA
SCHEMBL27603381 0.74 ITGA4 (0.41) ALDH1A1GSTP1GSTM2MEN1KMT2A
SCHEMBL3726231 0.73 PDGFRB (0.45) ALDH1A1MEN1KMT2ALMNAMAPT
SCHEMBL3313541 0.72 ALDH1A1 (0.60) ALDH1A1MEN1KMT2ALMNAMAPT
SCHEMBL2598686 0.72 HPGD (0.46) ALDH1A1GSTP1GSTM2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 — — US disclosed
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 — — US disclosed
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 — — US disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 — — US disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 — — US disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 — — US disclosed
US-20050075367-A1 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2005-04-07 — — US disclosed
EP-1479666-A1 ESTER COMPOUND AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2004-11-24 — — EP 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 (2 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-20050075367-A1 Ester compound and medicinal use thereof LIPC, CES1, MTTP ALDH1A1 564/4885GSTP1 2079/4885GSTM2 1579/4885
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF LIPC, CES1, MTTP ALDH1A1 603/4885GSTP1 1920/4885GSTM2 1452/4885

“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.