SCHEMBL5434236

SCHEMBL5434236

CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.66
ALDH1A1 P00352 4/20 0.66
SMN1; SMN2 Q16637 3/20 0.66
NPC1 O15118 2/20 0.66
RAB9A P51151 2/20 0.66
NPSR1 Q6W5P4 1/20 0.66
GAA P10253 3/20 0.65
AAK1 Q2M2I8 1/20 0.50
PPARG P37231 1/20 0.50
PPARA Q07869 1/20 0.50
CTSL P07711 4/20 0.46
CTSB P07858 1/20 0.46
CTSS P25774 1/20 0.46
CTSK P43235 1/20 0.46
SRC P12931 1/20 0.44
MGLL Q99685 2/20 0.44
HTR2A P28223 1/20 0.43
BCL9 O00512 1/20 0.42
CTNNB1 P35222 1/20 0.42
KDM4E B2RXH2 1/20 0.42

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
SCHEMBL1935058 1.00 MAPT (0.66) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL1935059 1.00 MAPT (0.66) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL6624647 0.91 MAPT (0.59) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL20631080 0.91 MAPT (0.59) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL13495646 0.89 ALDH1A1 (0.57) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL8171177 0.88 ALDH1A1 (0.54) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL31591663 0.88 ALDH1A1 (0.55) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL12396358 0.87 MAPT (0.53) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL2158928 0.87 MAPT (0.53) MAPTALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL29401562 0.86 MAPT (0.52) MAPTALDH1A1SMN1; SMN2NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0189803-B1 INDOL-3-YL-QUINAZOLINO-1,4-BENZODIAZEPIN-5,13-DIONES, PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM MERCK & CO. INC. (US) 1990-04-25 EP claimed
EP-0189803-A1 Indol-3-yl-quinazolino-1,4-benzodiazepin-5,13-diones, process for their preparation and pharmaceutical compositions containing them MERCK & CO. INC. (US) 1986-08-06 EP claimed
US-4559339-A CENTRAL NERVOUS SYSTEM, GASTROINTESTINAL DISORDERS MERCK & CO., INC. (US) 1985-12-17 US claimed
CN-113195641-B Sulfoxonium ylide derivatives as probes for cysteine proteases 武田药品工业株式会社 2024-09-03 CN disclosed
US-20230285598-A1 SULFOXONIUM YLIDE DERIVATIVES AS PROBES FOR CYSTEINE PROTEASE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-09-14 US disclosed
US-20230285598-A1 SULFOXONIUM YLIDE DERIVATIVES AS PROBES FOR CYSTEINE PROTEASE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-09-14 US disclosed
EP-3118211-B1 AMIDE COMPOUNDS, METHODS FOR PREPARATION, AND USE THEREOF AS AGENTS FOR THE TREATMENT AND PREVENTION OF DISEASES CAUSED BY RNA-AND/OR DNA-CONTAINING VIRUSES AND CONCOMITANT DISEASES OBSCHESTVO S OGRANICHENNOI OTVETSTVENNOSTIYU PHARMENTERPRISES (RU) 2022-10-12 EP disclosed
WO-2022041126-A1 GLYCYRRHIZIC ACID DERIVATIVE, PHARMACEUTICAL COMPOSITION THEREOF AND USE THEREOF 林振文 2022-03-03 WO disclosed
CN-113195641-A Sulfoxonium ylide derivatives as probes for cysteine proteases 武田药品工业株式会社 2021-07-30 CN disclosed
US-20070259965-A1 Acyclic 1,3-Diamine And Uses Therefor SMITHKLINE BEECHAM CORPORATION 2007-11-08 US disclosed
US-20070259965-A1 Acyclic 1,3-Diamine And Uses Therefor SMITHKLINE BEECHAM CORPORATION 2007-11-08 US disclosed
EP-0198192-A1 7-Amino-1-(subst.cyclopropyl)-1,4 -dihydro-4-oxo-quinoline carboxylic acids, method for their preparation, and antibacterial agents containing them BAYER AG (DE) 1986-10-22 EP disclosed
EP-0189803-A1 Indol-3-yl-quinazolino-1,4-benzodiazepin-5,13-diones, process for their preparation and pharmaceutical compositions containing them MERCK & CO. INC. (US) 1986-08-06 EP disclosed
EP-0167763-A1 7-Amino-1-cyclopropyl-6,8-dihalo-1,4-dihydro-4-oxo-3-quinoline-carboxylic acids, process for their preparation and bactericidal agents containing them BAYER AG (DE) 1986-01-15 EP disclosed
EP-0164619-A1 2,4,5-Trihalo or 2,3,4,5-tetrahalo benzene derivatives and process for producing them BAYER AG (DE) 1985-12-18 EP disclosed
US-4559341-A Quinolonecarboxylic acids and antibacterial agents containing these compounds BAYER AKTIENGESELLSCHAFT (DE) 1985-12-17 US disclosed
US-4559339-A CENTRAL NERVOUS SYSTEM, GASTROINTESTINAL DISORDERS MERCK & CO., INC. (US) 1985-12-17 US disclosed
US-4556658-A 7-Amino-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acids and antibacterial agents containing these compounds BAYER AKTIENGESELLSCHAFT (DE) 1985-12-03 US disclosed
EP-0126355-A1 7-Amino-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinoline-carboxylic acid, processes for their preparation and antibacterial agents containing them BAYER AG (DE) 1984-11-28 EP disclosed
EP-0117473-A1 Quinolone carboxylic acids, process for their preparation and antibacterial compositions containing them BAYER AG (DE) 1984-09-05 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 (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-20070259965-A1 Acyclic 1,3-Diamine And Uses Therefor TRPV4, TRPC4, TRPV1 MAPT 4350/4885ALDH1A1 949/4885SMN1; SMN2 4069/4885
US-20230285598-A1 SULFOXONIUM YLIDE DERIVATIVES AS PROBES FOR CYSTEINE PROTEASE CTSZ, CTSF, CTSL MAPT 4365/4885ALDH1A1 1150/4885SMN1; SMN2 4251/4885

“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.