SCHEMBL304936

SCHEMBL304936

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

nearest known ligand 0.49

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
PDE4A known ✓ P27815 1/20 0.38
LTA4H P09960 1/20 0.39
POLB P06746 1/20 0.38
KDM4E B2RXH2 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
HIF1A Q16665 1/20 0.38
HDAC10 Q969S8 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
ITGB3 P05106 3/20 0.38
ITGA2B P08514 3/20 0.38
CYP19A1 P11511 1/20 0.38
MAPK1 P28482 1/20 0.37
LMNA P02545 1/20 0.36
ADRB2 P07550 1/20 0.36
ADRB1 P08588 1/20 0.36
CNR1 P21554 1/20 0.36
ADRA1D P25100 1/20 0.36
ADRA1A P35348 1/20 0.36

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
SCHEMBL15914653 1.00 LTA4H (0.39) LTA4HPOLBKDM4ECYP1A2CYP2D6
SCHEMBL15752088 0.85 TDP1 (0.41) POLBKDM4ECYP1A2SMN1; SMN2LMNA
SCHEMBL305233 0.85 TDP1 (0.41) POLBKDM4ECYP1A2SMN1; SMN2LMNA
SCHEMBL304139 0.83 CA12 (0.39) KDM4ECYP1A2CYP2D6PDE4ASMN1; SMN2
SCHEMBL304491 0.82 HTT (0.47) POLBSMN1; SMN2LMNATDP1
SCHEMBL15751062 0.82 HTT (0.47) POLBSMN1; SMN2LMNATDP1
SCHEMBL10193658 0.82 LTA4H (0.44) LTA4HPOLBKDM4ECYP1A2CYP2D6
SCHEMBL304937 0.81 LTA4H (0.43) LTA4HPOLBKDM4ECYP1A2CYP2D6
SCHEMBL304935 0.81 LTA4H (0.43) LTA4HPOLBKDM4ECYP1A2CYP2D6
SCHEMBL304364 0.80 KDM4E (0.41) LTA4HPOLBKDM4ECYP1A2CYP2D6

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 8 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
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 PDE4A 2216/4885LTA4H 803/4885POLB 385/4885
US-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS ME1, MGAM, GAA PDE4A 2216/4885LTA4H 803/4885POLB 385/4885
US-20140221330-A1 NDM INHIBITOR MGAM, NQO1, NQO2 PDE4A 1404/4885LTA4H 639/4885POLB 605/4885
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS ME1, MGAM, MANBA PDE4A 2268/4885LTA4H 842/4885POLB 247/4885

“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.