SCHEMBL18957155

SCHEMBL18957155

O=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)[O-])c2OB1O.[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 7)

geneUniProtsupporting neighboursconfidence
▸ NAMPT P43490 1/20 0.37
▸ PARP1 P09874 3/20 0.32
▸ DRD2 P14416 1/20 0.32
▸ HTR2A P28223 1/20 0.32
▸ DRD3 P35462 1/20 0.32
▸ SMYD3 Q9H7B4 1/20 0.30
▸ MAPT P10636 1/20 0.30

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
SCHEMBL17337165 0.89 NAMPT (0.38) NAMPTPARP1DRD2HTR2ADRD3
SCHEMBL17337169 0.89 NAMPT (0.38) NAMPTPARP1DRD2HTR2ADRD3
SCHEMBL18957153 0.88 NAMPT (0.38) NAMPTPARP1DRD2HTR2ADRD3
SCHEMBL18957053 0.84 NAMPT (0.34) NAMPTMAPT
SCHEMBL18957054 0.84 NAMPT (0.34) NAMPTMAPT
SCHEMBL18957099 0.84 TSHR (0.35) NAMPTMAPT
SCHEMBL18966461 0.84 NAMPT (0.37) NAMPTDRD2HTR2ADRD3MAPT
SCHEMBL18966537 0.83 NAMPT (0.34) NAMPTDRD2HTR2ADRD3
SCHEMBL18797980 0.82 NAMPT (0.35) NAMPTDRD2HTR2ADRD3MAPT
SCHEMBL18966528 0.82 NAMPT (0.33) NAMPTDRD2HTR2ADRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10464952-B2 Beta-lactamase inhibitors VenatoRx Pharmaceuticals, Inc. (US) 2019-11-05 — — US disclosed
US-20180291039-A1 BETA-LACTAMASE INHIBITORS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2018-10-11 — — US disclosed
WO-2017100537-A1 BETA-LACTAMASE INHIBITORS VenatoRx Pharmaceuticals, Inc. (US) 2017-06-15 — — 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 (2 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-10464952-B2 Beta-lactamase inhibitors MGAM, GAA, LCT NAMPT 1369/4885PARP1 589/4885DRD2 3783/4885
US-20180291039-A1 BETA-LACTAMASE INHIBITORS MGAM, GAA, LCT NAMPT 1369/4885PARP1 589/4885DRD2 3783/4885

“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.

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