SCHEMBL2520541

SCHEMBL2520541

Cc1oc(-c2ccccc2)nc1COc1ccc(S(=O)(=O)[O-])cc1.[Na+]

nearest known ligand 0.62

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PPARG known ✓ P37231 9/20 0.57
FFAR1 O14842 1/20 0.62
PPARA Q07869 9/20 0.57
KDR P35968 1/20 0.56
MAPT P10636 3/20 0.53
LMNA P02545 1/20 0.50
TP53 P04637 1/20 0.50
KDM4E B2RXH2 1/20 0.49

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
SCHEMBL1586389 0.89 FFAR1 (0.64) FFAR1PPARGPPARAKDRMAPT
SCHEMBL2520539 0.87 FFAR1 (0.64) FFAR1PPARGPPARAKDRMAPT
SCHEMBL3984210 0.85 PPARG (0.51) FFAR1PPARGPPARAMAPTTP53
SCHEMBL27614067 0.85 FFAR1 (0.64) FFAR1PPARGPPARAKDRMAPT
SCHEMBL19392906 0.83 FFAR1 (0.68) FFAR1PPARGPPARAKDRMAPT
SCHEMBL4032011 0.82 FFAR1 (0.70) FFAR1PPARGPPARAKDRMAPT
SCHEMBL4030957 0.82 FFAR1 (0.70) FFAR1PPARGPPARAKDRMAPT
SCHEMBL10372016 0.81 FFAR1 (0.65) FFAR1PPARGPPARAKDRMAPT
SCHEMBL6157782 0.81 FFAR1 (0.65) FFAR1PPARGPPARAKDRMAPT
SCHEMBL4850515 0.81 FFAR1 (0.71) FFAR1PPARGPPARAKDRMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110251171-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE BACH ANDREW THOMAS 2011-10-13 US disclosed
US-20100152255-A1 Organic Compounds DAMON ROBERT EDSON 2010-06-17 US disclosed
US-7700637-B2 Organic compounds NOVARTIS AG (CH) 2010-04-20 US disclosed
US-20090118160-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE BACH ANDREW THOMAS 2009-05-07 US disclosed
EP-1448523-B1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE NOVARTIS AG (CH) 2007-08-22 EP disclosed
US-20070135502-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE BACH ANDREW T 2007-06-14 US disclosed
US-7183304-B2 such as (R)-1-{4-[4-(4-Phenoxy-2-propyl-phenoxy)-butoxy]-benzenesulfonyl}-azetidine-2-carboxylic acid, used as peroxisome proliferator-activated receptor agonists; hypoglycemic agents NOVARTIS AG (CH) 2007-02-27 US disclosed
US-20070004704-A1 Such as 6-Methyl-2-[4-(5-methyl-2-phenyl-oxazol-4-ylmethoxy)-benzenesulfonylamino]-benzoic acid which binds Peroxisome Proliferator-Activated Receptors; conditions in which impaired glucose tolerance, hyperglycemia and insulin resistance are implicated, such as type-1 and type-2 diabetes, and Syndrome X NOVARTIS AG (CH) 2007-01-04 US disclosed
EP-1664002-A1 ORGANIC COMPOUNDS Novartis AG (CH) 2006-06-07 EP disclosed
WO-2005026134-A1 ORGANIC COMPOUNDS NOVARTIS AG (CH) 2005-03-24 WO disclosed
US-20040248936-A1 Heterocyclic compounds and methods of use BACH ANDREW THOMAS (US) 2004-12-09 US disclosed
EP-1448523-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE Novartis AG (CH) 2004-08-25 EP disclosed
WO-2003043985-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE NOVARTIS AG (CH) 2003-05-30 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-20090118160-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE PPARG, PPARA, PPARD PPARG 1/4885FFAR1 9/4885PPARA 2/4885
US-20040248936-A1 Heterocyclic compounds and methods of use PPARG, GPR119, PPARD PPARG 1/4885FFAR1 6/4885PPARA 4/4885
US-20100152255-A1 Organic Compounds PPARG, FABP2, PPARA PPARG 1/4885FFAR1 18/4885PPARA 3/4885
US-20110251171-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE PPARG, PPARA, PPARD PPARG 1/4885FFAR1 9/4885PPARA 2/4885
US-20070135502-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF USE PPARG, PPARA, PPARD PPARG 1/4885FFAR1 9/4885PPARA 2/4885
US-20070004704-A1 Such as 6-Methyl-2-[4-(5-methyl-2-phenyl-oxazol-4-ylmethoxy)-benzenesulfonylamino]-benzoic acid which binds Peroxisome Proliferator-Activated Receptors; conditions in which impaired glucose tolerance, hyperglycemia and insulin resistance are implicated, such as type-1 and type-2 diabetes, and Syndrome X PPARG, GPR119, PPARA PPARG 1/4885FFAR1 11/4885PPARA 3/4885

“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.