SCHEMBL2443898

SCHEMBL2443898

CCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)c(C(=O)OC(C)(C)C)s3)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2C)cc1

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNQ1 P51787 1/20 0.36
MMP1 P03956 5/20 0.35
MMP9 P14780 5/20 0.35
MMP3 P08254 3/20 0.35
MMP7 P09237 3/20 0.35
FKBP1A P62942 4/20 0.34
TRPV1 Q8NER1 2/20 0.34
MAPT P10636 1/20 0.34
MMP13 P45452 3/20 0.33
HCRTR1 O43613 1/20 0.33
HCRTR2 O43614 1/20 0.33
ALDH1A1 P00352 1/20 0.33
RAB9A P51151 1/20 0.33

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
SCHEMBL2445586 0.92 FKBP1A (0.40) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2445590 0.92 FKBP1A (0.40) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2440379 0.91 MMP1 (0.38) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2443653 0.85 FKBP1A (0.42) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2443652 0.85 FKBP1A (0.42) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2438476 0.84 PPARA (0.39) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2438474 0.84 PPARA (0.39) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2440759 0.83 TRPA1 (0.41) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2440761 0.83 TRPA1 (0.41) KCNQ1MMP1MMP9MMP3MMP7
SCHEMBL2445946 0.83 MMP1 (0.41) KCNQ1MMP1MMP9MMP3MMP7

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-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-05-03 US 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 KCNQ1 4264/4885MMP1 511/4885MMP9 2522/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H KCNQ1 3990/4885MMP1 626/4885MMP9 2144/4885

“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.