SCHEMBL2445993

SCHEMBL2445993

Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)NCC(=O)OC(C)(C)C

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PPARD Q03181 2/20 0.41
PPARA Q07869 2/20 0.41
TRPA1 O75762 3/20 0.39
MMP1 P03956 7/20 0.38
MMP9 P14780 7/20 0.38
MMP13 P45452 4/20 0.38
MMP3 P08254 5/20 0.38
MMP7 P09237 5/20 0.38
EPHX2 P34913 1/20 0.37
MAPT P10636 1/20 0.36
NPC1 O15118 1/20 0.36
KCNQ1 P51787 1/20 0.36
PPARG P37231 1/20 0.36
FKBP1A P62942 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
SCHEMBL2445991 1.00 PPARD (0.41) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2441718 0.94 PPARD (0.40) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2441722 0.94 PPARD (0.40) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2442231 0.93 PPARD (0.42) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2442233 0.93 PPARD (0.42) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2440759 0.93 TRPA1 (0.41) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2440761 0.93 TRPA1 (0.41) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2440418 0.91 PPARD (0.42) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2445692 0.90 TRPA1 (0.43) PPARDPPARATRPA1MMP1MMP9
SCHEMBL2445696 0.90 TRPA1 (0.43) PPARDPPARATRPA1MMP1MMP9

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 7 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
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 PPARD 310/4885PPARA 53/4885TRPA1 2171/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H PPARD 301/4885PPARA 190/4885TRPA1 1674/4885

“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.