SCHEMBL2748833

SCHEMBL2748833

O=C(N[C@H](CSSC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 3/20 0.61
PPARG P37231 1/20 0.61
CTSK P43235 3/20 0.51
TACR1 P25103 2/20 0.51
CTRB1 P17538 2/20 0.50
IDO1 P14902 2/20 0.50
CASP1 P29466 2/20 0.50
CTSL P07711 1/20 0.50
CTSB P07858 1/20 0.50
CTSS P25774 1/20 0.50
TDO2 P48775 1/20 0.50
ITGB3 P05106 4/20 0.49
ITGA2B P08514 4/20 0.49

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
SCHEMBL6835795 0.96 PPARA (0.65) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL6835796 0.96 PPARA (0.65) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL2748240 0.96 PPARA (0.65) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL7354938 0.96 PPARA (0.65) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL9153101 0.89 PPARA (0.62) PPARAPPARGCTSKCTSLCTSB
SCHEMBL28895580 0.88 PPARA (0.58) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL11414810 0.88 PPARA (0.58) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL28114399 0.88 PPARA (0.58) PPARAPPARGCTSKTACR1CTRB1
SCHEMBL30799620 0.87 PPARA (0.63) PPARAPPARGCTSKCTSLCTSB
SCHEMBL6840850 0.87 KYNU (0.62) PPARAPPARGCTSKTACR1CTRB1

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-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 US disclosed
WO-2010054102-A2 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-05-14 WO disclosed
EP-2155775-A2 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF Mpex Pharmaceuticals, Inc. (US) 2010-02-24 EP disclosed
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-12-25 US disclosed
WO-2008141010-A2 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-11-20 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-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 PPARA 3359/4885PPARG 3791/4885CTSK 1390/4885
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 PPARA 3359/4885PPARG 3791/4885CTSK 1390/4885

“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.