SCHEMBL3726022

SCHEMBL3726022

CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(C)c1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.49
MAPT P10636 7/20 0.45
SMN1; SMN2 Q16637 5/20 0.45
ALDH1A1 P00352 5/20 0.44
LMNA P02545 3/20 0.43
POLB P06746 1/20 0.43
NPC1 O15118 3/20 0.41
RAB9A P51151 3/20 0.41
PKM P14618 2/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
HPGD P15428 1/20 0.41
KMT2A Q03164 2/20 0.41
MAPK1 P28482 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
KDM4E B2RXH2 1/20 0.40
MEN1 O00255 1/20 0.40

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
SCHEMBL2597743 0.90 ALDH1A1 (0.54) TSHRMAPTSMN1; SMN2ALDH1A1LMNA
SCHEMBL12710192 0.89 L3MBTL1 (0.46) TSHRMAPTSMN1; SMN2ALDH1A1LMNA
SCHEMBL2527072 0.87 TSHR (0.48) TSHRMAPTSMN1; SMN2ALDH1A1LMNA
SCHEMBL2298369 0.86 TDP1 (0.45) MAPTSMN1; SMN2ALDH1A1LMNAPOLB
SCHEMBL11302461 0.85 ALDH1A1 (0.50) MAPTALDH1A1LMNANPC1RAB9A
SCHEMBL30875689 0.85 ALDH1A1 (0.50) MAPTALDH1A1LMNANPC1RAB9A
SCHEMBL13968017 0.82 TSHR (0.43) TSHRMAPTSMN1; SMN2ALDH1A1LMNA
SCHEMBL28526142 0.82 ALDH1A1 (0.47) MAPTSMN1; SMN2ALDH1A1LMNAPOLB
SCHEMBL2746779 0.82 AR (0.49) TSHRSMN1; SMN2ALDH1A1LMNAMAPK1
SCHEMBL25947445 0.82 ALDH1A1 (0.51) MAPTSMN1; SMN2ALDH1A1LMNAL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11787791-B2 Inhibitors of VAP-1 ACUCELA INC. (US) 2023-10-17 US disclosed
US-20230295140-A1 INHIBITORS OF VAP-1 ACUCELA INC. 2023-09-21 US disclosed
CN-101838218-A Ester compound and pharmaceutical use of the same JAPAN TOBACCO INC 2010-09-22 CN 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-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 US disclosed
CN-1630629-B Ester compound and medical use thereof JAPAN TOBACCO INC 2010-05-05 CN 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-7432392-B2 Ester derivatives and medical use thereof JAPAN TOBACCO INC. (JP) 2008-10-07 US disclosed
US-7432392-B2 Ester derivatives and medical use thereof JAPAN TOBACCO INC. (JP) 2008-10-07 US disclosed
US-20060205726-A1 Ester derivatives and medical use thereof JAPAN TOBACCO INC. (JP) 2006-09-14 US disclosed
EP-1669345-A1 ESTER DERIVATIVE AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2006-06-14 EP disclosed
CN-1630629-A Ester compound and medical use thereof JAPAN TOBACCO INC (JP) 2005-06-22 CN 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 (5 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-20060205726-A1 Ester derivatives and medical use thereof MTTP, LIPC, CETP TSHR 2082/4885MAPT 3711/4885SMN1; SMN2 4460/4885
US-11787791-B2 Inhibitors of VAP-1 VAPB, VAPA, TOE1 TSHR 2716/4885MAPT 2213/4885SMN1; SMN2 2418/4885
US-20230295140-A1 INHIBITORS OF VAP-1 VAPB, VAPA, TOE1 TSHR 2716/4885MAPT 2213/4885SMN1; SMN2 2418/4885
US-20050075367-A1 Ester compound and medicinal use thereof LIPC, CES1, MTTP TSHR 621/4885MAPT 4387/4885SMN1; SMN2 4775/4885
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF LIPC, CES1, MTTP TSHR 735/4885MAPT 4163/4885SMN1; SMN2 4782/4885

“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.