SCHEMBL254773

SCHEMBL254773

O=C(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES1 P23141 2/20 0.65
CA1 P00915 2/20 0.63
CA2 P00918 2/20 0.63
TDP1 Q9NUW8 1/20 0.63
ALDH1A1 P00352 2/20 0.61
TSHR P16473 1/20 0.61
MAPK1 P28482 1/20 0.61
KMT2A Q03164 4/20 0.59
PKM P14618 1/20 0.59
POLB P06746 1/20 0.59
MEN1 O00255 3/20 0.57
PTPN2 P17706 1/20 0.57
PTPN1 P18031 1/20 0.57
CES2 O00748 1/20 0.57
SRD5A2 P31213 1/20 0.57
GSK3B P49841 1/20 0.55
LMNA P02545 1/20 0.55
GAA P10253 1/20 0.55
L3MBTL1 Q9Y468 1/20 0.53
KDM4E B2RXH2 1/20 0.53

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
Methylamine SCHEMBL29169653 0.94 TSHR (0.60) CES1CA1CA2TDP1ALDH1A1
SCHEMBL254774 0.92 CES1 (0.70) CES1CA1CA2TDP1ALDH1A1
SCHEMBL27616736 0.91 MAPK1 (0.79) CES1CA1CA2TDP1ALDH1A1
SCHEMBL8674798 0.91 KMT2A (0.65) CES1CA1CA2TDP1ALDH1A1
SCHEMBL12275941 0.91 ACHE (0.64) CES1CA1CA2TDP1ALDH1A1
Methane SCHEMBL28800504 0.91 CES1 (0.68) CES1CA1CA2TDP1ALDH1A1
SCHEMBL11527673 0.88 CES1 (0.57) CES1CA1CA2TDP1ALDH1A1
SCHEMBL4399328 0.88 ALDH1A1 (0.63) CES1CA1CA2TDP1ALDH1A1
SCHEMBL5389258 0.88 MAPK1 (0.63) CES1CA1CA2TDP1ALDH1A1
SCHEMBL11527677 0.88 TSHR (0.63) CES1CA1CA2TDP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-118126530-B Low-dielectric-constant polyphenylene sulfide material for millimeter waves and preparation method thereof 江西聚真科技发展有限公司 2024-12-17 CN claimed
CN-112441984-B Benzimidazole-substituted phenyl n-butyramide-based compound and preparation method thereof 上海特化医药科技有限公司 2024-04-19 CN claimed
CN-117003740-A Synthesis method of 1N-methyl pseudouridine derivative 江苏申基生物科技有限公司 2023-11-07 CN claimed
CN-116410145-A Preparation method of MRTX849 intermediate 上海泓博智源医药股份有限公司 2023-07-11 CN claimed
CN-116120335-A Curcumenol derivative as Wnt signal pathway agonist and preparation method and application thereof 国科大杭州高等研究院 2023-05-16 CN claimed
CN-115894380-A N-aryl substituted imino ester compound and preparation method and application thereof 上海特化医药科技有限公司 2023-04-04 CN claimed
CN-113330017-B Purification method and application of SGLTs inhibitor 上海研健新药研发有限公司 2023-01-31 CN claimed
CN-115073534-A Synthetic method of emamectin benzoate 吴晓明 2022-09-20 CN claimed
US-20220289684-A1 BENZIMIDAZOLE SUBSTITUTION-BASED PHENYL N-BUTYRAMIDE COMPOUND AND PREPARATION METHOD THEREFOR SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES (CN) 2022-09-15 US claimed
CN-111349238-B Polyetherimide and preparation process thereof 万华化学集团股份有限公司 2022-08-05 CN claimed
CN-110684517-A Self-polymerization consolidation compression-resistant permeation-increasing temperature-resistant sand control agent 四川捷贝通能源科技有限公司 2020-01-14 CN claimed
US-20180273819-A1 THERMAL ENERGY STORAGE PHASE AND TEMPERATURE STABILIZATION CHANGE MATERIALS COMPRISING TRIAMINES AND METHODS FOR MAKING AND USING THEM ENTROPY SOLUTIONS LLC (US) 2018-09-27 US claimed
WO-2016179028-A1 THERMAL ENERGY STORAGE PHASE AND TEMPERATURE STABILIZATION CHANGE MATERIALS AND METHODS FOR MAKING AND USING THEM ENTROPY SOLUTIONS, LLC. (US) 2016-11-10 WO claimed
EP-2841417-A1 SYNTHESIS OF LACTAMS Tavares, Francis Xavier (US) 2015-03-04 EP claimed
WO-2013163239-A1 SYNTHESIS OF LACTAMS TAVARES FRANCIS XAVIER (US) 2013-10-31 WO claimed
CN-100475772-C Tech. of preparing amino benz methyl-phenoxide by nitro methyl-phenoxide mixture catalyzing hydrogenation CHANGZHOU JISEN CHEMICAL CO LT (CN) 2009-04-08 CN claimed
CN-100361957-C Tech. of preparing 2,4-di nitro methyl-phenoxide by nitro methyl-phenoxide continuous thermal insulating nitration JIASEN CHEMICAL INDUSTRY CO LT (CN) 2008-01-16 CN claimed
CN-1861564-A Tech. of preparing 2,4-di nitro methyl-phenoxide by nitro methyl-phenoxide continuous thermal insulating nitration JIASEN CHEMICAL INDUSTRY CO LT (CN) 2006-11-15 CN claimed
CN-1861570-A Tech. of preparing amino benz methyl-phenoxide by nitro methyl-phenoxide mixture catalyzing hydrogenation JISEN CHEMICAL INDUSTRY CO LTD (CN) 2006-11-15 CN claimed
EP-0239194-A2 Methods for preparing hydroxy compounds and intermediates SYMBICOM AB (SE) 1987-09-30 EP claimed

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-20220289684-A1 BENZIMIDAZOLE SUBSTITUTION-BASED PHENYL N-BUTYRAMIDE COMPOUND AND PREPARATION METHOD THEREFOR PAH, PNP, CYP3A4 CES1 2989/4885CA1 4107/4885CA2 1434/4885

“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.