SCHEMBL5019103

SCHEMBL5019103

NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(F)c(Br)c1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 2/20 0.41
MMP1 P03956 1/20 0.41
FCER2 P06734 1/20 0.41
PSMB5 P28074 6/20 0.41
PSMB8 P28062 2/20 0.41
MASP2 O00187 1/20 0.39
NFKB1 P19838 3/20 0.39
NFKB2 Q00653 3/20 0.39
RELA Q04206 3/20 0.39
MMP8 P22894 5/20 0.38
CHRNB2 P17787 1/20 0.38
CHRNB4 P30926 1/20 0.38
CHRNA3 P32297 1/20 0.38
CHRNA4 P43681 1/20 0.38
KLKB1 P03952 1/20 0.38
NPY1R P25929 1/20 0.37
CTSD P07339 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
SCHEMBL5019104 0.89 PSMB5 (0.40) MMP1FCER2PSMB5PSMB8MASP2
SCHEMBL5018676 0.89 PSMB5 (0.40) MMP1FCER2PSMB5PSMB8MASP2
SCHEMBL5018316 0.87 MMP1 (0.43) CALCRLMMP1FCER2PSMB5PSMB8
SCHEMBL13365582 0.86 PSMB5 (0.44) MMP1FCER2PSMB5PSMB8MASP2
SCHEMBL5018588 0.86 PSMB5 (0.44) MMP1FCER2PSMB5PSMB8MASP2
SCHEMBL5018306 0.86 NPY1R (0.47) MMP1FCER2PSMB5MASP2NFKB1
SCHEMBL5018313 0.86 TRPV1 (0.47) MMP1FCER2PSMB5PSMB8MASP2
SCHEMBL5018152 0.85 MASP2 (0.46) MMP1FCER2PSMB5PSMB8MASP2
SCHEMBL5018489 0.84 CARM1 (0.41) MMP1FCER2PSMB5PSMB8NFKB1
SCHEMBL13365449 0.84 MMP1 (0.43) MMP1FCER2PSMB5MASP2NFKB1

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 CALCRL 4740/4885MMP1 2164/4885FCER2 3951/4885
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 CALCRL 4740/4885MMP1 2164/4885FCER2 3951/4885

“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.