SCHEMBL4031330

SCHEMBL4031330

O=C(N[C@@H](CCS)C(=O)O)OCc1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTRB1 P17538 2/20 0.59
PPARA Q07869 3/20 0.54
PPARG P37231 1/20 0.54
CTSK P43235 3/20 0.53
TACR1 P25103 2/20 0.53
FOLH1 Q04609 1/20 0.53
SIRT2 Q8IXJ6 1/20 0.53
SIRT1 Q96EB6 1/20 0.53
CTSL P07711 1/20 0.52
CTSB P07858 1/20 0.52
CTSS P25774 1/20 0.52
IDO1 P14902 1/20 0.52
TDO2 P48775 1/20 0.52
CASP1 P29466 1/20 0.51
ALDH1A1 P00352 1/20 0.51
ALOX15 P16050 1/20 0.51

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
SCHEMBL4031333 1.00 CTRB1 (0.59) CTRB1PPARAPPARGCTSKTACR1
SCHEMBL6534777 1.00 CTRB1 (0.59) CTRB1PPARAPPARGCTSKTACR1
SCHEMBL30788991 0.91 CTRB1 (0.59) CTRB1CTSKTACR1CTSLCTSB
SCHEMBL29473472 0.91 TACR1 (0.61) CTRB1CTSKTACR1CTSLCTSB
SCHEMBL8336670 0.88 CTSL (0.58) CTRB1CTSKTACR1CTSLCTSB
SCHEMBL2416694 0.88 CTRB1 (0.67) CTRB1PPARAPPARGCTSKTACR1
SCHEMBL6568131 0.88 CTRB1 (0.67) CTRB1PPARAPPARGCTSKTACR1
SCHEMBL9544107 0.88 CTRB1 (0.67) CTRB1PPARAPPARGCTSKTACR1
SCHEMBL8387978 0.88 FOLH1 (0.65) PPARAPPARGCTSKFOLH1SIRT2
SCHEMBL10421088 0.88 FOLH1 (0.62) CTRB1PPARAPPARGCTSKTACR1

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
US-20090312260-A1 DRUG THERAPY FOR CELIAC SPRUE THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2009-12-17 US disclosed
US-7605150-B2 Drug therapy for Celiac Sprue THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2009-10-20 US disclosed
EP-1507549-A4 DRUG THERAPY FOR CELIAC SPRUE UNIV LELAND STANFORD JUNIOR (US) 2009-07-01 EP disclosed
EP-1525188-B1 NOVEL DERIVATIVES OF 4,4'-DITHIOBIS-(3-AMINOBUTANE-1-SULPHONATES) AND COMPOSITIONS CONTAINING SAME INST NAT SANTE RECH MED (FR) 2008-07-09 EP disclosed
US-7235687-B2 Derivatives of 4,4′-dithiobis-(3-aminobutane-1-sulfphonates) and compositions containing same INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE (INSERM) (FR) 2007-06-26 US disclosed
US-20060135602-A1 4,4'-dithiobis(sodium 3-aminobutane-1-sulfonate)bis chlorohyrate or 4,4'-dithiobis(2,2 dimethylpropyl)-3-aminobutane-1-sulfonate)bis trifluoroacetate for example; treating arterial hypertension INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE (INSERM) (FR) 2006-06-22 US disclosed
US-20060035838-A1 Drug therapy for celiac sprue THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2006-02-16 US disclosed
EP-1525188-A2 NOVEL DERIVATIVES OF 4,4'-DITHIOBIS-(3-AMINOBUTANE-1-SULPHONATES) AND COMPOSITIONS CONTAINING SAME INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE (INSERM) (FR) 2005-04-27 EP disclosed
EP-1507549-A2 DRUG THERAPY FOR CELIAC SPRUE The Board of Trustees of The Leland Stanford Junior University (US) 2005-02-23 EP disclosed
EP-1109928-A4 ENZYMATIC OXIDATIVE DEAMINATION PROCESS BRISTOL MYERS SQUIBB CO (US) 2004-10-13 EP disclosed
WO-2003096979-A2 DRUG THERAPY FOR CELIAC SPRUE THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2003-11-27 WO disclosed
US-6649387-B2 From dipeptides BRISTOL-MYERS SQUIBB COMPANY 2003-11-18 US disclosed
US-6515170-B1 The present invention concerns an enzymatic oxidative deamination process to prepare an intermediate useful to prepare compounds having endopeptidase and angiotensin converting enzyme inhibition activity. BRISTOL-MYERS SQUIBB CO. 2003-02-04 US disclosed
US-20020025566-A1 Enzymatic oxidative deamination process PATEL RAMESH N (US) 2002-02-28 US disclosed
US-6261810-B1 PREPARING SPECIFIC AMINO LACTAM COMPOUND BY CONTACTING DIPEPTIDE MONOMER WITH AMINOTRANSFERASE IN PRESENCE OF ALPHA-KETOGLUTARATE; FORMING CHEMICAL INTERMEDIATES OF INHIBITORS OF ENDOPEPTIDASE AND ANGIOTENSIN CONVERTING ENZYME BRISTOL-MYERS SQUIBB COMPANY 2001-07-17 US disclosed
EP-1109928-A1 ENZYMATIC OXIDATIVE DEAMINATION PROCESS BRISTOL-MYERS SQUIBB COMPANY (US) 2001-06-27 EP disclosed
US-6162913-A Preparation of [4S-(4α,7α,10aβ)]-4-amino-octahydro-5-oxo-7H-pyrido[2,1 -b] [1,3]thiazepine-7-carboxylic acid, methyl ester and salts thereof via novel disulfides BRISTOL-MYERS SQUIBB CO. (US) 2000-12-19 US disclosed
WO-2000014265-A1 ENZYMATIC OXIDATIVE DEAMINATION PROCESS BRISTOL-MYERS SQUIBB CO. (US) 2000-03-16 WO disclosed
US-4560795-A α-Halomethyl derivatives of α-amino acids Merrell Dow France et Cie. (FR) 1985-12-24 US disclosed
US-4438270-A DECARBOXYLASE INHIBITORS MERRELL TORAUDE ET COMPAGNIE (FR) 1984-03-20 US 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 (4 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-20060135602-A1 4,4'-dithiobis(sodium 3-aminobutane-1-sulfonate)bis chlorohyrate or 4,4'-dithiobis(2,2 dimethylpropyl)-3-aminobutane-1-sulfonate)bis trifluoroacetate for example; treating arterial hypertension CBS, CTH, BHMT2 CTRB1 1450/4885PPARA 1483/4885PPARG 1695/4885
US-20020025566-A1 Enzymatic oxidative deamination process DNPEP, PEPD, ACE CTRB1 262/4885PPARA 3784/4885PPARG 4636/4885
US-20060035838-A1 Drug therapy for celiac sprue SI, TMPRSS15, DNPEP CTRB1 137/4885PPARA 4048/4885PPARG 2952/4885
US-20090312260-A1 DRUG THERAPY FOR CELIAC SPRUE SI, DNPEP, SPINT2 CTRB1 72/4885PPARA 3458/4885PPARG 2390/4885

“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.