SCHEMBL645782

SCHEMBL645782

CC(C)(C)OC(=O)N[C@@H](CNc1ccccc1[N+](=O)[O-])C(=O)O

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 6/20 0.48
PPARG P37231 5/20 0.48
ACE P12821 1/20 0.46
PPARD Q03181 2/20 0.45
APP P05067 1/20 0.44
IDO1 P14902 1/20 0.43
BCL2 P10415 1/20 0.43
GSTP1 P09211 1/20 0.43
GSTM2 P28161 1/20 0.43
NPC1 O15118 1/20 0.43
MAPT P10636 1/20 0.43
RAB9A P51151 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
CTSS P25774 2/20 0.42
CTSL P07711 1/20 0.42
CTSB P07858 1/20 0.42
CTSK P43235 1/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
ALDH1A1 P00352 2/20 0.41

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
SCHEMBL4704052 1.00 PPARA (0.48) PPARAPPARGACEPPARDAPP
SCHEMBL949969 1.00 PPARA (0.48) PPARAPPARGACEPPARDAPP
SCHEMBL4701811 0.90 GSTP1 (0.51) PPARAPPARGBCL2GSTP1GSTM2
SCHEMBL4701805 0.90 GSTP1 (0.51) PPARAPPARGBCL2GSTP1GSTM2
SCHEMBL28684653 0.87 ALDH1A1 (0.49) PPARAPPARGBCL2NPC1MAPT
SCHEMBL28684650 0.87 ALDH1A1 (0.49) PPARAPPARGBCL2NPC1MAPT
SCHEMBL6179283 0.86 BCL2 (0.46) PPARAPPARGACEBCL2GSTP1
SCHEMBL3763739 0.85 CTSS (0.43) NPC1MAPTRAB9ASMN1; SMN2CTSS
SCHEMBL1741773 0.85 PPARA (0.45) PPARAPPARGACEBCL2GSTP1
SCHEMBL31656020 0.85 AAK1 (0.45) PPARAPPARGACEBCL2GSTP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11344623-B2 Cholecystokinin B receptor targeting for imaging and therapy PURDUE RESEARCH FOUNDATION (US) 2022-05-31 US disclosed
US-20200384114-A1 CHOLECYSTOKININ B RECEPTOR TARGETING FOR IMAGING AND THERAPY PURDUE RESEARCH FOUNDATION 2020-12-10 US disclosed
EP-3071562-B1 TETRAHYDRO-BENZODIAZEPINONES HOFFMANN LA ROCHE (CH) 2020-10-14 EP disclosed
US-10765756-B2 Cholecystokinin B receptor targeting for imaging and therapy PURDUE RESEARCH FOUNDATION (US) 2020-09-08 US disclosed
WO-2020044206-A1 HETEROCYCLIC AMIDES AS KINASE INHIBITORS FOR USE IN THE TREATMENT CANCER GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2020-03-05 WO disclosed
US-20200062735-A1 HETEROCYCLIC AMIDES AS KINASE INHIBITORS GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2020-02-27 US disclosed
CN-106029650-B Tetrahydro-benzodiazepine * ketone 豪夫迈·罗氏有限公司 2019-10-25 CN disclosed
US-20190076538-A1 CHOLECYSTOKININ B RECEPTOR TARGETING FOR IMAGING AND THERAPY PURDUE RESEARCH FOUNDATION 2019-03-14 US disclosed
WO-2018154520-A1 HETEROCYCLIC AMIDES AS KINASE INHIBITORS GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2018-08-30 WO disclosed
US-10053431-B2 Tetrahydro-benzodiazepinones HOFFMANN-LA ROCHE INC. (US) 2018-08-21 US disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 US disclosed
US-6103711-A INTERLEUKIN-1 MEDIATED DISEASES; ANTIINFLAMMATORY AND -CARCINOGENIC AGENTS; AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED (US) 2000-08-15 US disclosed
US-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 US disclosed
US-5973111-A NOVEL COMPOUNDS THAT ARE CAPABLE OF BINDING TO THE ACTIVE SITE OF INTERLEUKIN-1B-CONVERTING ENZYME (ICE) AND INHIBITING ACTIVITY OF THAT ENZYME; ADMINISTERING TO TREAT INFLAMMATORY, AUTOIMMUNE, AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1999-10-26 US disclosed
US-5874424-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-02-23 US disclosed
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 US disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 WO 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 (6 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-11344623-B2 Cholecystokinin B receptor targeting for imaging and therapy CCKBR, CCKAR, GRPR PPARA 1787/4885PPARG 1191/4885ACE 4000/4885
US-10765756-B2 Cholecystokinin B receptor targeting for imaging and therapy CCKBR, CCKAR, GRPR PPARA 1787/4885PPARG 1191/4885ACE 4000/4885
US-20190076538-A1 CHOLECYSTOKININ B RECEPTOR TARGETING FOR IMAGING AND THERAPY CCKBR, CCKAR, GRPR PPARA 1787/4885PPARG 1191/4885ACE 4000/4885
US-20200384114-A1 CHOLECYSTOKININ B RECEPTOR TARGETING FOR IMAGING AND THERAPY CCKBR, CCKAR, GRPR PPARA 1787/4885PPARG 1191/4885ACE 4000/4885
US-20200062735-A1 HETEROCYCLIC AMIDES AS KINASE INHIBITORS RIPK1, RIPK4, RIPK3 PPARA 3436/4885PPARG 3119/4885ACE 4413/4885
US-10053431-B2 Tetrahydro-benzodiazepinones GABBR1, TPH1, GABBR2 PPARA 1704/4885PPARG 793/4885ACE 3887/4885

“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.