SCHEMBL5018616

SCHEMBL5018616

NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 11/20 0.51
SCN9A Q15858 2/20 0.44
HTR2C P28335 1/20 0.43
PSMB5 P28074 2/20 0.41
NFKB1 P19838 1/20 0.41
NFKB2 Q00653 1/20 0.41
RELA Q04206 1/20 0.41
KLK1 P06870 4/20 0.39
MCHR1 Q99705 1/20 0.39
PSMB1 P20618 1/20 0.39
PSMB8 P28062 1/20 0.39
PSMB9 P28065 1/20 0.39
PSMB10 P40306 1/20 0.39
PSMB2 P49721 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
SCHEMBL5018262 0.92 KLKB1 (0.50) KLKB1SCN9AHTR2CPSMB5NFKB1
SCHEMBL5018684 0.92 KLKB1 (0.50) KLKB1SCN9AHTR2CPSMB5NFKB1
SCHEMBL5019388 0.86 KLKB1 (0.54) KLKB1SCN9AHTR2CPSMB5NFKB1
SCHEMBL5018577 0.86 KLKB1 (0.54) KLKB1SCN9AHTR2CPSMB5NFKB1
SCHEMBL5018940 0.86 KLKB1 (0.54) KLKB1SCN9AHTR2CPSMB5NFKB1
SCHEMBL5018494 0.85 KLKB1 (0.45) KLKB1SCN9AHTR2CPSMB5NFKB1
Hydrochloric Acid SCHEMBL2749252 0.85 KLKB1 (0.53) KLKB1SCN9AHTR2CPSMB5NFKB1
Hydrochloric Acid SCHEMBL2747414 0.85 KLKB1 (0.45) KLKB1SCN9AHTR2CPSMB5NFKB1
SCHEMBL5018326 0.84 CTSS (0.43) KLKB1PSMB5NFKB1NFKB2RELA
SCHEMBL5018493 0.81 KLKB1 (0.41) KLKB1SCN9APSMB5NFKB1NFKB2

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 5 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

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-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 KLKB1 2848/4885SCN9A 2910/4885HTR2C 4775/4885

“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.