SCHEMBL638024

SCHEMBL638024

O=C([O-])CCC(NC(=O)OCOC(=O)CCc1ccccc1)c1ccc(Cl)cc1.[Na+]

nearest known ligand 0.50

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 20)

geneUniProtsupporting neighboursconfidence
THRB known ✓ P10828 1/20 0.40
UTS2R Q9UKP6 7/20 0.50
SLC6A9 P48067 1/20 0.43
SLC6A5 Q9Y345 1/20 0.43
TDP1 Q9NUW8 1/20 0.42
CASP1 P29466 1/20 0.41
HTT P42858 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
TP53 P04637 1/20 0.40
PLAAT3 P53816 2/20 0.40
PLAAT5 Q96KN8 2/20 0.40
PLAAT2 Q9NWW9 2/20 0.40
PLAAT4 Q9UL19 2/20 0.40
GAA P10253 1/20 0.39
CNR2 P34972 1/20 0.39
HDAC3 O15379 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39

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
SCHEMBL638843 0.91 UTS2R (0.47) UTS2RSLC6A9CASP1TP53CNR2
SCHEMBL637670 0.85 UTS2R (0.45) UTS2RGAA
SCHEMBL638108 0.85 LMNA (0.37) UTS2RHTTL3MBTL1
SCHEMBL917266 0.83 CYP3A4 (0.38) UTS2RHTT
SCHEMBL636141 0.82 UTS2R (0.38) UTS2R
SCHEMBL915657 0.82 GAA (0.37) UTS2RHTTL3MBTL1GAA
SCHEMBL637430 0.82 LMNA (0.44) UTS2RL3MBTL1GAA
SCHEMBL639252 0.81 LMNA (0.38) UTS2RHTT
SCHEMBL4757392 0.81 UTS2R (0.45) UTS2RTDP1GAA
SCHEMBL5988404 0.81 CASP1 (0.47) UTS2RTDP1CASP1HTTL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9944592-B2 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use XENOPORT, INC. (US) 2018-04-17 US disclosed
US-20170190657-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE XENOPORT, INC. (US) 2017-07-06 US disclosed
EP-1660440-B1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE XENOPORT INC (US) 2012-02-22 EP disclosed
EP-2354120-A1 Synthesis of acyloxyalkyl carbamate prodrugs and intermediates thereof XenoPort, Inc. (US) 2011-08-10 EP disclosed
US-20110021571-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE XENOPORT, INC. (US) 2011-01-27 US disclosed
US-20090234138-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS XENOPORT, INC. 2009-09-17 US disclosed
US-7572830-B2 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use XENOPORT, INC. (US) 2009-08-11 US disclosed
US-20080096960-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE XENOPORT, INC. 2008-04-24 US disclosed
US-7300956-B2 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use XENOPORT, INC. (US) 2007-11-27 US disclosed
US-20070054945-A1 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use XENOPORT, INC. (US) 2007-03-08 US disclosed
US-7109239-B2 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use XENOPORT, INC. (US) 2006-09-19 US disclosed
EP-1660440-A2 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE Xenoport, Inc. (US) 2006-05-31 EP disclosed
US-20050107334-A1 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use XENOPORT, INC. 2005-05-19 US disclosed
WO-2005019163-A2 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE XENOPORT, INC. (US) 2005-03-03 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-20080096960-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE APEH, ABAT, SI THRB 2506/4885UTS2R 1572/4885SLC6A9 435/4885
US-20170190657-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE APEH, ABAT, SI THRB 2506/4885UTS2R 1572/4885SLC6A9 435/4885
US-20070054945-A1 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use APEH, ABAT, SI THRB 2506/4885UTS2R 1572/4885SLC6A9 435/4885
US-20090234138-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS APEH, ABAT, GABARAPL1 THRB 2819/4885UTS2R 1377/4885SLC6A9 332/4885
US-20110021571-A1 ACYLOXYALKYL CARBAMATE PRODRUGS, METHODS OF SYNTHESIS AND USE APEH, ABAT, SI THRB 2506/4885UTS2R 1572/4885SLC6A9 435/4885
US-20050107334-A1 Acyloxyalkyl carbamate prodrugs, methods of synthesis and use APEH, ABAT, SI THRB 2506/4885UTS2R 1572/4885SLC6A9 435/4885

“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.