SCHEMBL105102

SCHEMBL105102

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

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 4/20 0.55
HDAC1 Q13547 3/20 0.52
HDAC8 Q9BY41 2/20 0.52
HDAC3 O15379 1/20 0.52
HDAC4 P56524 1/20 0.52
HDAC7 Q8WUI4 1/20 0.52
HDAC2 Q92769 1/20 0.52
HDAC10 Q969S8 1/20 0.52
HDAC11 Q96DB2 1/20 0.52
HDAC6 Q9UBN7 1/20 0.52
HDAC9 Q9UKV0 1/20 0.52
HDAC5 Q9UQL6 1/20 0.52
HAO1 Q9UJM8 1/20 0.49
CA1 P00915 2/20 0.48
CA2 P00918 2/20 0.48
KMT2A Q03164 2/20 0.47
MEN1 O00255 1/20 0.47
POLB P06746 1/20 0.47
CES2 O00748 1/20 0.46
CES1 P23141 1/20 0.46

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
Acetoacetic Acid SCHEMBL27810058 0.86 HAO1 (0.45) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL27858771 0.82 PTPN1 (0.52) GSK3BCA1CA2POLBMAPT
SCHEMBL14359111 0.81 GSK3B (0.52) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL26966709 0.80 KMT2A (0.44) GSK3BCA1CA2KMT2AMEN1
SCHEMBL9386214 0.80 GSK3B (0.55) GSK3BCA1CA2KMT2ACES2
SCHEMBL104262 0.80 GSK3B (0.53) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL2867066 0.80 GSK3B (0.67) GSK3BCA1CA2CES2CES1
SCHEMBL6782133 0.80 NPC1 (0.53) GSK3BCA1CA2KMT2AMEN1
SCHEMBL26687976 0.80 MAPK1 (0.57) GSK3BKMT2AMEN1MAPTNPC1
SCHEMBL280150 0.79 MAPT (0.54) GSK3BKMT2AMEN1POLBCES2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-108947924-B Preparation method and application of dihydroisoxazole benzophenone derivative and dihydroisoxazole benzophenone derivative 石河子大学 2022-05-10 CN disclosed
CN-101985424-B Method for synthesizing o-nitroacetophenone compound UNIV ZHEJIANG TECHNOLOGY 2013-05-29 CN disclosed
EP-2460805-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION Oncotherapy Science, Inc. (JP) 2012-06-06 EP disclosed
US-20120059162-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION ONCOTHERAPY SCIENCE, INC. (JP) 2012-03-08 US disclosed
US-20120059162-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION ONCOTHERAPY SCIENCE, INC. (JP) 2012-03-08 US disclosed
US-20120059162-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION ONCOTHERAPY SCIENCE, INC. (JP) 2012-03-08 US disclosed
CN-101985424-A Method for synthesizing o-nitroacetophenone compound UNIV ZHEJIANG TECHNOLOGY 2011-03-16 CN disclosed
WO-2011013729-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION オンコセラピー・サイエンス株式会社 (JP) 2011-02-03 WO disclosed
US-20100160314-A1 Small Molecule Inhibitors of Toll-Like Receptor 9 LIPFORD GRAYSON B 2010-06-24 US disclosed
EP-2081924-A2 SMALL MOLECULE INHIBITORS OF TOLL-LIKE RECEPTOR 9 Coley Pharmaceutical Group, Inc. (US) 2009-07-29 EP disclosed
US-6949536-B2 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents PFIZER, INC. (US) 2005-09-27 US disclosed
US-20040157824-A1 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents PFIZER INC. 2004-08-12 US disclosed
EP-1086097-B1 SULFONYLBENZENE COMPOUNDS AS ANTI-INFLAMMATORY/ANALGESIC AGENTS PFIZER (US) 2004-05-19 EP disclosed
US-6727238-B2 CYCLOOXYGENASE INHIBITORS PFIZER INC. 2004-04-27 US disclosed
US-20030225064-A1 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents ANDO KAZUO (JP) 2003-12-04 US disclosed
US-6608095-B2 Sulfonylbenzene and sulfonamidobenzene compounds which inhibit COX-2; treatment of a medical condition in which prostaglandins are implicated as pathogens PFIZER INC. 2003-08-19 US disclosed
US-20020045654-A1 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents ANDO KAZUO (JP) 2002-04-18 US disclosed
US-6294558-B1 ANTIINFLAMMATORY AGENTS AND PROSTAGLANTINS PFIZER INC. 2001-09-25 US disclosed
EP-1086097-A1 SULFONYLBENZENE COMPOUNDS AS ANTI-INFLAMMATORY/ANALGESIC AGENTS PFIZER INC. (US) 2001-03-28 EP disclosed
WO-1999064415-A1 SULFONYLBENZENE COMPOUNDS AS ANTI-INFLAMMATORY/ANALGESIC AGENTS PFIZER PHARMACEUTICALS INC. (JP) 1999-12-16 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 (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-20120059162-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION NR0B1, GRK7, NR5A2 GSK3B 2831/4885HDAC1 775/4885HDAC8 495/4885
US-20040157824-A1 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents CNR1, PTGS1, PTGER1 GSK3B 4650/4885HDAC1 1268/4885HDAC8 1849/4885
US-20020045654-A1 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents CNR1, PTGER1, PTGS1 GSK3B 4592/4885HDAC1 1268/4885HDAC8 1933/4885
US-20030225064-A1 Sulfonylbenzene compounds as anti-inflammatory/analgesic agents CNR1, PTGS1, PTGER1 GSK3B 4650/4885HDAC1 1268/4885HDAC8 1849/4885
US-20100160314-A1 Small Molecule Inhibitors of Toll-Like Receptor 9 TLR9, TLR3, TLR1 GSK3B 332/4885HDAC1 399/4885HDAC8 404/4885

“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.