SCHEMBL12475334

SCHEMBL12475334

NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(B(O)O)c1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC1A3 P43003 3/20 0.37
SLC1A2 P43004 3/20 0.37
SLC1A1 P43005 3/20 0.37
CTNNB1 P35222 1/20 0.35
ESRRG P62508 1/20 0.35
MMP2 P08253 2/20 0.34
MMP10 P09238 2/20 0.34
MMP9 P14780 2/20 0.34
MMP8 P22894 2/20 0.34
MMP12 P39900 2/20 0.34
MMP13 P45452 2/20 0.34
MMP14 P50281 2/20 0.34
MMP3 P08254 1/20 0.34
NLRP3 Q96P20 1/20 0.34
CALCRL Q16602 1/20 0.34
HDAC4 P56524 4/20 0.33
MCHR1 Q99705 2/20 0.33
MEF2D Q14814 1/20 0.33
PTGS1 P23219 1/20 0.33
HDAC3 O15379 3/20 0.33

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
SCHEMBL12475350 1.00 SLC1A3 (0.37) SLC1A3SLC1A2SLC1A1CTNNB1ESRRG
SCHEMBL12475272 0.94 CTNNB1 (0.39) CTNNB1ESRRG
SCHEMBL12475265 0.94 CTNNB1 (0.39) CTNNB1ESRRG
SCHEMBL12475046 0.91 CTNNB1 (0.33) SLC1A3SLC1A2SLC1A1CTNNB1CALCRL
SCHEMBL12475049 0.91 CTNNB1 (0.33) SLC1A3SLC1A2SLC1A1CTNNB1CALCRL
SCHEMBL12475228 0.90 MCHR1 (0.33) CTNNB1CALCRLMCHR1
SCHEMBL12475210 0.90 MCHR1 (0.33) CTNNB1CALCRLMCHR1
SCHEMBL16384596 0.89 CTNNB1 (0.32) SLC1A3SLC1A2SLC1A1CTNNB1CALCRL
SCHEMBL12475364 0.87 MCHR1 (0.36) MCHR1S1PR1
SCHEMBL12475086 0.87 KIF11 (0.33) MCHR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2673281-B1 BORON CONTAINING POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTICS USES THEREOF REMPEX PHARMACEUTICALS INC (US) 2016-04-13 EP disclosed
EP-2673281-B1 BORON CONTAINING POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTICS USES THEREOF REMPEX PHARMACEUTICALS INC (US) 2016-04-13 EP disclosed
US-8933018-B2 Boron containing polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2015-01-13 US disclosed
US-8933018-B2 Boron containing polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2015-01-13 US disclosed
EP-2673281-A1 BORON CONTAINING POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTICS USES THEREOF Rempex Pharmaceuticals, Inc. (US) 2013-12-18 EP disclosed
US-20130316943-A1 BORON CONTAINING POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF REMPEX PHARMACEUTICALS, INC. (US) 2013-11-28 US disclosed
WO-2012109164-A1 BORON CONTAINING POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTICS USES THEREOF REMPEX PHARMACEUTICALS, INC. (US) 2012-08-16 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 (1 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-20130316943-A1 BORON CONTAINING POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 SLC1A3 431/4885SLC1A2 572/4885SLC1A1 340/4885

“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.