SCHEMBL305608

SCHEMBL305608

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

nearest known ligand 0.41

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 14)

geneUniProtsupporting neighboursconfidence
ALOX5 known ✓ P09917 2/20 0.35
ADRB2 P07550 1/20 0.40
ADRB3 P13945 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
HIF1A Q16665 1/20 0.40
POLB P06746 1/20 0.39
PLA2G4B P0C869 1/20 0.38
ALDH1A1 P00352 2/20 0.37
TSHR P16473 1/20 0.37
MAPT P10636 1/20 0.35
MAPK1 P28482 1/20 0.35
RXRA P19793 1/20 0.35
RXRB P28702 1/20 0.35

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
SCHEMBL305609 1.00 ADRB2 (0.40) ADRB2ADRB3CYP3A4CYP2D6HIF1A
SCHEMBL304932 0.88 ALDH1A1 (0.49) POLBPLA2G4BALDH1A1TSHRMAPT
SCHEMBL304933 0.88 ALDH1A1 (0.49) POLBPLA2G4BALDH1A1TSHRMAPT
SCHEMBL10193656 0.85 LMNA (0.42) ADRB2ADRB3CYP3A4POLBPLA2G4B
SCHEMBL305232 0.84 LMNA (0.41) ADRB2ADRB3CYP3A4POLBPLA2G4B
SCHEMBL305234 0.84 LMNA (0.41) ADRB2ADRB3CYP3A4POLBPLA2G4B
SCHEMBL10193644 0.80 CTBP2 (0.53) POLBALDH1A1
SCHEMBL10193658 0.80 LTA4H (0.44) CYP2D6HIF1APOLBALDH1A1MAPK1
SCHEMBL304490 0.79 CTBP2 (0.51) POLBALDH1A1
SCHEMBL304492 0.79 CTBP2 (0.51) POLBALDH1A1

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 6 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-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 (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-20080090825-A1 Metallo-beta-lactamase inhibitors ME1, MGAM, GAA ALOX5 933/4885ADRB2 2528/4885ADRB3 4157/4885
US-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS ME1, MGAM, GAA ALOX5 933/4885ADRB2 2528/4885ADRB3 4157/4885
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS ME1, MGAM, MANBA ALOX5 947/4885ADRB2 2731/4885ADRB3 4294/4885

“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.