SCHEMBL4969724

SCHEMBL4969724

COc1cc(C=O)c(O)c([N+](=O)[O-])c1

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 15/20 0.59
MAPT P10636 4/20 0.56
ALDH1A1 P00352 3/20 0.56
KDM4E B2RXH2 1/20 0.53
CYP3A4 P08684 1/20 0.53
ALOX15 P16050 1/20 0.53
PRKDC P78527 1/20 0.53
HSD17B10 Q99714 1/20 0.53
KMT2A Q03164 1/20 0.51
GAA P10253 1/20 0.48
RECQL P46063 1/20 0.48
MCL1 Q07820 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48

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
SCHEMBL30285913 1.00 ERN1 (0.59) ERN1MAPTALDH1A1KDM4ECYP3A4
SCHEMBL2402093 0.84 GPR35 (0.61) MAPTALDH1A1KDM4EALOX15HSD17B10
SCHEMBL11757360 0.83 MAPT (0.54) ERN1MAPTALDH1A1KDM4EKMT2A
SCHEMBL17113788 0.82 MAPT (0.54) ERN1MAPTALDH1A1KDM4ECYP3A4
SCHEMBL7285302 0.80 ERN1 (0.62) ERN1ALDH1A1
SCHEMBL15199259 0.80 GPR35 (0.56) MAPTALDH1A1KDM4EALOX15HSD17B10
SCHEMBL4468567 0.78 MAPT (0.53) ERN1MAPTALDH1A1KDM4EALOX15
SCHEMBL10013940 0.78 GPR35 (0.69) ERN1MAPT
SCHEMBL4437002 0.77 ERN1 (0.55) ERN1MAPTALDH1A1KDM4ECYP3A4
SCHEMBL13144730 0.77 MAPT (0.49) ERN1MAPTALDH1A1KDM4ECYP3A4

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117843515-A Aromatic amino acid derivative as LAT1 inhibitor and preparation method and application thereof 中国药科大学 2024-04-09 CN disclosed
US-8895559-B2 Quinoxalines derivatives and pharmaceutical compositions and kits MERCK PATENT GMBH (DE) 2014-11-25 US disclosed
WO-2014183300-A1 VEGFR TYROSINE KINASE INHIBITORS SUZHOU VIVOTIDE BIOTECHNOLOGIES CO., LTD. (CN) 2014-11-20 WO disclosed
US-20130217670-A1 QUINOXALINE DERIVATIVES MERCK PATENT GMBH (DE) 2013-08-22 US disclosed
EP-1985297-A1 CARBOXYLIC ACID COMPOUND AND USE THEREOF Japan Tobacco, Inc. (JP) 2008-10-29 EP disclosed
US-7285563-B2 Heteroaromatic urea derivatives as VR-1 receptor modulators for treating pain MERCK SHARP & DOHME LTD. (GB) 2007-10-23 US disclosed
US-20070197512-A1 Carboxylic Acid Compounds and Use Thereof JAPAN TOBACCO INC. (JP) 2007-08-23 US disclosed
US-20050107388-A1 Heteroaromatic urea derivatives as vr-1receptor modulators for treating pain MERCK SHARP & DOHME LTD. (GB) 2005-05-19 US disclosed
US-6849625-B2 Quinazoline derivatives with anti-tumour activity ASTRAZENECA AB (SE) 2005-02-01 US disclosed
US-20040048881-A1 Quinazoline derivatives with anti-tumour activity ASTRAZENECA AB (SE) 2004-03-11 US disclosed
EP-0385407-B1 A photochromic material MATSUSHITA ELECTRIC INDUSTRIAL CO LTD (JP) 1994-11-23 EP disclosed
EP-0411885-B1 Novel photochromic spiropyran compounds MATSUSHITA ELECTRIC INDUSTRIAL CO LTD (JP) 1994-09-07 EP disclosed
EP-0389813-B1 A method for preparing a photochromic material MATSUSHITA ELECTRIC INDUSTRIAL CO LTD (JP) 1994-08-17 EP disclosed
US-5241075-A Long wavelength absorption sensitivity; for use with semiconductor lasers MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1993-08-31 US disclosed
US-5155230-A PHOTOCHROMIC DINITRATED SPIROPYRANS MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1992-10-13 US disclosed
US-5095120-A Halogenation MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1992-03-10 US disclosed
EP-0414476-A1 Process for the preparation of photochromic spiropyran compounds MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1991-02-27 EP disclosed
EP-0411885-A1 Novel photochromic spiropyran compounds MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1991-02-06 EP disclosed
EP-0389813-A1 A method for preparing a photochromic material MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1990-10-03 EP disclosed
EP-0385407-A2 A photochromic material MATSUSHITA ELECTRIC INDUSTRIAL CO., LTD. (JP) 1990-09-05 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 (4 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-20130217670-A1 QUINOXALINE DERIVATIVES PIK3R5, NQO2, PIK3R1 ERN1 1611/4885MAPT 4120/4885ALDH1A1 2771/4885
US-20040048881-A1 Quinazoline derivatives with anti-tumour activity TOP1, NQO2, ABCC1 ERN1 2670/4885MAPT 4253/4885ALDH1A1 1004/4885
US-20050107388-A1 Heteroaromatic urea derivatives as vr-1receptor modulators for treating pain ARRB1, OPRL1, CNR1 ERN1 787/4885MAPT 4195/4885ALDH1A1 1267/4885
US-20070197512-A1 Carboxylic Acid Compounds and Use Thereof GLS, SLC10A1, SOAT1 ERN1 3192/4885MAPT 387/4885ALDH1A1 142/4885

“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.