SCHEMBL2440751

SCHEMBL2440751

CCCc1ccc(CNC(=O)C2CN(c3nc(C(F)(F)F)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MMP1 P03956 6/20 0.42
MMP9 P14780 6/20 0.42
MMP3 P08254 5/20 0.42
MMP7 P09237 5/20 0.42
FKBP1A P62942 2/20 0.42
MMP13 P45452 3/20 0.42
TRPA1 O75762 4/20 0.41
KCNQ1 P51787 1/20 0.41
EPHX2 P34913 1/20 0.40
MAPT P10636 1/20 0.37
ALDH1A1 P00352 1/20 0.37

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
SCHEMBL2440745 1.00 MMP1 (0.42) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2444711 0.94 TRPA1 (0.40) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2444709 0.94 TRPA1 (0.40) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2442127 0.93 MMP1 (0.42) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2442128 0.93 MMP1 (0.42) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2445280 0.93 TRPA1 (0.43) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2445288 0.93 TRPA1 (0.43) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2439352 0.89 TRPA1 (0.42) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2439349 0.89 TRPA1 (0.42) MMP1MMP9MMP3MMP7FKBP1A
SCHEMBL2438957 0.89 TRPA1 (0.46) MMP1MMP9MMP3MMP7FKBP1A

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 6 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-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 MMP1 511/4885MMP9 2522/4885MMP3 527/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H MMP1 626/4885MMP9 2144/4885MMP3 650/4885

“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.