SCHEMBL304171

SCHEMBL304171

CC(C)/C(C(=O)[O-])=C(\Cc1ccc(C(=O)N2CCNCC2)cc1)C(=O)[O-].[Na+].[Na+]

nearest known ligand 0.45

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
GABRD known ✓ O14764 1/20 0.38
GABRA1 known ✓ P14867 1/20 0.38
GABRB1 known ✓ P18505 1/20 0.38
GABRA5 known ✓ P31644 1/20 0.38
GABRA3 known ✓ P34903 1/20 0.38
GABRA2 known ✓ P47869 1/20 0.38
GABRB2 known ✓ P47870 1/20 0.38
GABRA4 known ✓ P48169 1/20 0.38
HPGD P15428 1/20 0.45
SIGMAR1 Q99720 1/20 0.45
HRH3 Q9Y5N1 7/20 0.39
MKNK1 Q9BUB5 1/20 0.39
MKNK2 Q9HBH9 1/20 0.39
CCNC P24863 1/20 0.38
CDK8 P49336 1/20 0.38
MEN1 O00255 2/20 0.37
ALDH1A1 P00352 2/20 0.37
KMT2A Q03164 2/20 0.37
LMNA P02545 1/20 0.36
SMN1; SMN2 Q16637 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
SCHEMBL304941 0.85 GRM5 (0.43) HPGDHRH3ALDH1A1KMT2ALMNA
SCHEMBL15751213 0.85 GRM5 (0.43) HPGDHRH3ALDH1A1KMT2ALMNA
SCHEMBL10193639 0.83 SIGMAR1 (0.50) HPGDSIGMAR1HRH3MKNK1MKNK2
SCHEMBL304170 0.82 SIGMAR1 (0.49) HPGDSIGMAR1HRH3MKNK1MKNK2
SCHEMBL304172 0.82 SIGMAR1 (0.49) HPGDSIGMAR1HRH3MKNK1MKNK2
SCHEMBL304167 0.81 HPGD (0.44) HPGDSIGMAR1HRH3MKNK1MKNK2
SCHEMBL304165 0.81 HPGD (0.44) HPGDSIGMAR1HRH3MKNK1MKNK2
Hydrochloric Acid SCHEMBL306261 0.80 HPGD (0.46) HPGDSIGMAR1HRH3MKNK1MKNK2
Hydrochloric Acid SCHEMBL306263 0.80 HPGD (0.46) HPGDSIGMAR1HRH3MKNK1MKNK2
SCHEMBL304834 0.78 CA2 (0.46) POLB

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 GABRD 483/4885GABRA1 979/4885GABRB1 714/4885
US-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS ME1, MGAM, GAA GABRD 483/4885GABRA1 979/4885GABRB1 714/4885
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS ME1, MGAM, MANBA GABRD 438/4885GABRA1 824/4885GABRB1 466/4885

“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.