SCHEMBL5018209

SCHEMBL5018209

NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 7/20 0.47
CCR2 P41597 7/20 0.46
MCHR1 Q99705 3/20 0.42
NFKB1 P19838 1/20 0.40
PSMB5 P28074 1/20 0.40
NFKB2 Q00653 1/20 0.40
RELA Q04206 1/20 0.40
MMP1 P03956 1/20 0.39
FCER2 P06734 1/20 0.39
CHRNB2 P17787 1/20 0.39
CHRNB4 P30926 1/20 0.39
CHRNA3 P32297 1/20 0.39
CHRNA4 P43681 1/20 0.39

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
SCHEMBL5018676 0.88 PSMB5 (0.40) MCHR1NFKB1PSMB5NFKB2RELA
SCHEMBL5019104 0.88 PSMB5 (0.40) MCHR1NFKB1PSMB5NFKB2RELA
SCHEMBL5018316 0.86 MMP1 (0.43) NFKB1PSMB5NFKB2RELAMMP1
SCHEMBL5018152 0.86 MASP2 (0.46) TACR1NFKB1PSMB5NFKB2RELA
SCHEMBL13365582 0.85 PSMB5 (0.44) MCHR1NFKB1PSMB5NFKB2RELA
SCHEMBL5018588 0.85 PSMB5 (0.44) MCHR1NFKB1PSMB5NFKB2RELA
SCHEMBL5018697 0.85 TACR1 (0.36) TACR1CCR2MMP1CHRNB2CHRNB4
SCHEMBL5018306 0.85 NPY1R (0.47) NFKB1PSMB5NFKB2RELAMMP1
SCHEMBL5018684 0.84 KLKB1 (0.50) MCHR1NFKB1PSMB5NFKB2RELA
SCHEMBL4947319 0.84 TMEM97 (0.43) MCHR1MMP1CHRNB2CHRNB4CHRNA3

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-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
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
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
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-12-25 US 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 TACR1 2445/4885CCR2 3909/4885MCHR1 4499/4885
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 TACR1 2445/4885CCR2 3909/4885MCHR1 4499/4885

“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.