SCHEMBL2441225

SCHEMBL2441225

CC(C)c1ccc(CNC(=O)[C@H]2CN(c3n[nH]c(C(=O)O)c3Cl)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 9/20 0.41
FKBP1A P62942 1/20 0.40
CCR4 P51679 1/20 0.38
P2RX7 Q99572 1/20 0.38
CA1 P00915 2/20 0.37
CA2 P00918 2/20 0.37
CA7 P43166 2/20 0.37
CA9 Q16790 2/20 0.37
MMP1 P03956 1/20 0.37
MMP3 P08254 1/20 0.37
MMP7 P09237 1/20 0.37
MMP9 P14780 1/20 0.37
MMP13 P45452 1/20 0.37
RORC P51449 1/20 0.36

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
SCHEMBL2441227 1.00 TRPA1 (0.41) TRPA1FKBP1ACCR4P2RX7CA1
SCHEMBL2442080 0.85 TRPA1 (0.40) TRPA1FKBP1ACA1CA2CA7
SCHEMBL2442084 0.85 TRPA1 (0.40) TRPA1FKBP1ACA1CA2CA7
SCHEMBL2441871 0.85 FKBP1A (0.41) TRPA1FKBP1ACCR4P2RX7MMP1
SCHEMBL2440536 0.83 TRPA1 (0.41) TRPA1FKBP1AP2RX7CA1CA2
SCHEMBL2440778 0.83 TRPA1 (0.41) TRPA1FKBP1AP2RX7CA1CA2
SCHEMBL2442397 0.82 FKBP1A (0.42) TRPA1FKBP1AMMP1MMP3MMP7
SCHEMBL2442399 0.82 FKBP1A (0.42) TRPA1FKBP1AMMP1MMP3MMP7
SCHEMBL2447632 0.82 TRPA1 (0.42) TRPA1FKBP1AP2RX7CA1CA2
SCHEMBL2446325 0.82 FKBP1A (0.41) TRPA1FKBP1ACCR4P2RX7MMP1

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 TRPA1 2171/4885FKBP1A 1894/4885CCR4 1526/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H TRPA1 1674/4885FKBP1A 3440/4885CCR4 2822/4885

“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.