SCHEMBL305663

SCHEMBL305663

CC/C(C(=O)[O-])=C(\Cc1ccc(O)cc1)C(=O)[O-].[Na+].[Na+]

nearest known ligand 0.48

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
CA2 known ✓ P00918 3/20 0.47
CA1 known ✓ P00915 1/20 0.39
ESR2 known ✓ Q92731 5/20 0.39
ADORA3 known ✓ P0DMS8 3/20 0.35
PTGS1 known ✓ P23219 2/20 0.35
ADORA2A known ✓ P29274 2/20 0.35
PTGS2 known ✓ P35354 2/20 0.35
NR3C1 known ✓ P04150 1/20 0.35
ADORA1 known ✓ P30542 1/20 0.35
PDE4D known ✓ Q08499 1/20 0.35
CYSLTR1 known ✓ Q9Y271 1/20 0.35
FNTA P49354 1/20 0.47
FNTB P49356 1/20 0.47
CAMK2A Q9UQM7 1/20 0.47
CTBP2 P56545 1/20 0.40
LMNA P02545 3/20 0.39
ESR1 P03372 7/20 0.39
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
SHBG P04278 2/20 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
SCHEMBL15751242 1.00 FNTA (0.47) FNTAFNTBCA2CAMK2ACTBP2
SCHEMBL305658 0.84 CES1 (0.52) FNTAFNTBCTBP2LMNAALDH1A1
SCHEMBL15751220 0.84 CES1 (0.52) FNTAFNTBCTBP2LMNAALDH1A1
SCHEMBL10193595 0.78 CA2 (0.55) FNTAFNTBCA2CAMK2ACTBP2
SCHEMBL305662 0.76 CA2 (0.53) FNTAFNTBCA2CAMK2ACTBP2
SCHEMBL305664 0.76 CA2 (0.53) FNTAFNTBCA2CAMK2ACTBP2
Potassium Ion SCHEMBL10912220 0.76 CA2 (0.62) FNTAFNTBCA2CAMK2ACTBP2
SCHEMBL1446973 0.76 CA2 (0.62) FNTAFNTBCA2CAMK2ACTBP2
SCHEMBL108493 0.75 FNTA (0.67) FNTAFNTBCA2CAMK2ACTBP2
SCHEMBL304062 0.73 CA4 (0.44) CA1ALDH1A1CYP3A4MEN1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS MEIJI SEIKA KAISHA (JP) 2016-06-02 US disclosed
US-9260375-B2 Metallo-β-lactamase inhibitors MEIJI SEIKA KAISHA, LTD. (JP) 2016-02-16 US disclosed
US-9115079-B2 NDM inhibitor MEIJI SEIKA PHARMA CO., LTD. (JP) 2015-08-25 US disclosed
US-20140221330-A1 NDM INHIBITOR MEIJI SEIKA PHARMA CO., LTD. (JP) 2014-08-07 US disclosed
EP-2737900-A1 NDM INHIBITOR Meiji Seika Pharma Co., Ltd. (JP) 2014-06-04 EP disclosed
US-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS CHIKAUCHI KEN (JP) 2012-03-22 US disclosed
US-8093294-B2 Bacterial infections; effective for recovering the activities of beta-lactam antibiotics; 2-ethyl-3-methylmaleic acid dimethyl ester; maleic acid derivatives and/or dihydrofuranyl derivatives MEIJI SEIKA KAISHA, LTD. (JP) 2012-01-10 US disclosed
EP-1941873-A1 METALLO-BETA-LACTAMASE INHIBITOR MEIJI SEIKA KAISHA LTD. (JP) 2008-07-09 EP disclosed
US-20080090825-A1 Metallo-beta-lactamase inhibitors MEIJI SEIKA KAISHA, LTD. (JP) 2008-04-17 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-20080090825-A1 Metallo-beta-lactamase inhibitors ME1, MGAM, GAA CA2 313/4885CA1 727/4885ESR2 2409/4885
US-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS ME1, MGAM, GAA CA2 313/4885CA1 727/4885ESR2 2409/4885
US-20140221330-A1 NDM INHIBITOR MGAM, NQO1, NQO2 CA2 2545/4885CA1 3782/4885ESR2 3265/4885
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS ME1, MGAM, MANBA CA2 355/4885CA1 921/4885ESR2 2405/4885

“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.