SCHEMBL4704052

SCHEMBL4704052

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
SCHEMBL645782 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 18 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2017030859-A1 CCK2R-DRUG CONJUGATES ENDOCYTE, INC. (US) 2017-02-23 WO disclosed
US-20100144715-A1 Substituted Benzodiazepinones, Benzoxazepinones and Benzothiazepinones as Sodium Channel Blockers MERCK SHARP & DOHME CORP. 2010-06-10 US disclosed
EP-1633348-B1 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE - 3 - CARBOXYLIC ACID AMIDE DERIVATIVES AND RELATED COMPOUNDS AS BRADYKININ B sb 1 /sb RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES ELAN PHARM INC (US) 2008-10-08 EP disclosed
US-7432379-B2 Substituted pyrazole derivatives and related compounds as bradykinin B1 receptor antagonists ELAN PHARMACEUTICALS, INC. (US) 2008-10-07 US disclosed
US-7432379-B2 Substituted pyrazole derivatives and related compounds as bradykinin B1 receptor antagonists ELAN PHARMACEUTICALS, INC. (US) 2008-10-07 US disclosed
WO-2008106077-A1 SUBSTITUTED BENZODIAZEPINONES, BENZOXAZEPINONES AND BENZOTHIAZEPINONES AS SODIUM CHANNEL BLOCKERS MERCK & CO., INC. (US) 2008-09-04 WO disclosed
US-7417152-B2 4-bromo-5-(2-chloro-benzoylamino)-1H-pyrazole-3-carboxylic acid amide derivatives and related compounds as bradykinin B1 receptor antagonists for the treatment of inflammatory diseases ELAN PHARMACEUTICALS, INC. (US) 2008-08-26 US disclosed
US-7417152-B2 4-bromo-5-(2-chloro-benzoylamino)-1H-pyrazole-3-carboxylic acid amide derivatives and related compounds as bradykinin B1 receptor antagonists for the treatment of inflammatory diseases ELAN PHARMACEUTICALS, INC. (US) 2008-08-26 US disclosed
US-20060281733-A1 4-Bromo-5-(2-chloro-benzoylamino)-1h-pyrazole-3-carvoxylic acid amide derivatives and related compounds as bradykinin b1 receptor antagonists for the treatment of inflammatory diseases ELAN PHARMACEUTICALS, INC. 2006-12-14 US disclosed
EP-1633348-A1 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE - 3 - CARBOXYLIC ACID AMIDE DERIVATIVES AND RELATED COMPOUNDS AS BRADYKININ B sb 1 /sb RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES Elan Pharmaceuticals, Inc. (US) 2006-03-15 EP disclosed
EP-0945445-B9 1,5-BENZODIAZEPINE DERIVATIVES ZERIA PHARM CO LTD (JP) 2005-12-28 EP disclosed
US-20050020659-A1 Substituted pyrazole derivatives and related compounds as bradykinin B1 receptor antagonists ELAN PHARMACEUTICALS, INC. 2005-01-27 US disclosed
WO-2004098589-A1 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE - 3 - CARBOXYLIC ACID AMIDE DERIVATIVES AND RELATED COMPOUNDS AS BRADYKININ B1 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES ELAN PHARMACEUTICALS, INC. (US) 2004-11-18 WO disclosed
EP-0945445-B1 1,5-BENZODIAZEPINE DERIVATIVES ZERIA PHARM CO LTD (JP) 2003-09-03 EP disclosed
US-6344452-B1 GASTRIN RECEPTOR ANTAGONIST, GASTROINTESTINAL DISORDERS, ETC ZERIA PHARMACEUTICALS CO., LTD. (JP) 2002-02-05 US disclosed
US-6239131-B1 WHICH HAVE GASTRIN AND/OR CCK-B (CHOLECYSTOKININ-B) RECEPTOR ANTAGONISM, USEFUL AS REMEDIES FOR GASTRIC ULCER AND GASTROINTESTINAL MOVEMENT DISORDER. ZERIA PHARMACEUTICAL CO., LTD. (JP) 2001-05-29 US disclosed
EP-1085014-A1 1,5-BENZODIAZEPINE DERIVATIVES Zeria Pharmaceutical Co., Ltd. (JP) 2001-03-21 EP disclosed
EP-0945445-A1 1,5-BENZODIAZEPINE DERIVATIVES ZERIA PHARMACEUTICAL CO., LTD. (JP) 1999-09-29 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 (3 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-20100144715-A1 Substituted Benzodiazepinones, Benzoxazepinones and Benzothiazepinones as Sodium Channel Blockers TRPV1, TRPV4, CACNA1B PPARA 1985/4885PPARG 1142/4885ACE 2558/4885
US-20050020659-A1 Substituted pyrazole derivatives and related compounds as bradykinin B1 receptor antagonists BDKRB1, BDKRB2, BRS3 PPARA 2139/4885PPARG 2188/4885ACE 541/4885
US-20060281733-A1 4-Bromo-5-(2-chloro-benzoylamino)-1h-pyrazole-3-carvoxylic acid amide derivatives and related compounds as bradykinin b1 receptor antagonists for the treatment of inflammatory diseases BDKRB1, BDKRB2, CNR1 PPARA 500/4885PPARG 377/4885ACE 1034/4885

“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.