SCHEMBL2445586

SCHEMBL2445586

CCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)c(C(=O)OC(C)(C)C)s3)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
FKBP1A P62942 4/20 0.40
KCNQ1 P51787 2/20 0.38
MMP1 P03956 8/20 0.38
MMP9 P14780 8/20 0.38
MMP3 P08254 6/20 0.38
MMP7 P09237 6/20 0.38
MMP13 P45452 4/20 0.37
ALDH1A1 P00352 1/20 0.36
GAA P10253 1/20 0.35

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
SCHEMBL2445590 1.00 FKBP1A (0.40) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2443653 0.93 FKBP1A (0.42) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2443652 0.93 FKBP1A (0.42) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2443898 0.92 KCNQ1 (0.36) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2438476 0.91 PPARA (0.39) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2438474 0.91 PPARA (0.39) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2440759 0.91 TRPA1 (0.41) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2440761 0.91 TRPA1 (0.41) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2441849 0.90 FKBP1A (0.43) FKBP1AKCNQ1MMP1MMP9MMP3
SCHEMBL2441853 0.90 FKBP1A (0.43) FKBP1AKCNQ1MMP1MMP9MMP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-05-03 US claimed
EP-2009004-A1 NOVEL PIPERAZINE COMPOUND, AND USE THEREOF AS HCV POLYMERASE INHIBITOR Japan Tobacco, Inc. (JP) 2008-12-31 EP claimed
US-20080081818-A1 therapeutic agent for hepatitis C; R)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 3-(4-isopropyl-benzylamide) 1-pyridin-4-ylamide; enzyme inhibitors JAPAN TOBACCO INC. (JP) 2008-04-03 US claimed
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-05-03 US disclosed
US-8017612-B2 therapeutic agent for hepatitis C; R)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 3-(4-isopropyl-benzylamide) 1-pyridin-4-ylamide; enzyme inhibitors JAPAN TOBACCO INC. (JP) 2011-09-13 US disclosed
US-8017612-B2 therapeutic agent for hepatitis C; R)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 3-(4-isopropyl-benzylamide) 1-pyridin-4-ylamide; enzyme inhibitors JAPAN TOBACCO INC. (JP) 2011-09-13 US disclosed
US-8017612-B2 therapeutic agent for hepatitis C; R)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 3-(4-isopropyl-benzylamide) 1-pyridin-4-ylamide; enzyme inhibitors JAPAN TOBACCO INC. (JP) 2011-09-13 US disclosed
EP-2009004-A1 NOVEL PIPERAZINE COMPOUND, AND USE THEREOF AS HCV POLYMERASE INHIBITOR Japan Tobacco, Inc. (JP) 2008-12-31 EP disclosed
US-20080081818-A1 therapeutic agent for hepatitis C; R)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 3-(4-isopropyl-benzylamide) 1-pyridin-4-ylamide; enzyme inhibitors JAPAN TOBACCO INC. (JP) 2008-04-03 US 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-20080081818-A1 therapeutic agent for hepatitis C; R)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 3-(4-isopropyl-benzylamide) 1-pyridin-4-ylamide; enzyme inhibitors HAVCR2, AADAC, DNPEP FKBP1A 1894/4885KCNQ1 4264/4885MMP1 511/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H FKBP1A 3440/4885KCNQ1 3990/4885MMP1 626/4885

“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.