SCHEMBL2444181

SCHEMBL2444181

CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3nc4cnncc4s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.42
TP53 P04637 2/20 0.42
SMN1; SMN2 Q16637 1/20 0.41
TRPA1 O75762 3/20 0.40
FKBP1A P62942 1/20 0.40
EPHX2 P34913 1/20 0.39
MMP1 P03956 6/20 0.39
MMP9 P14780 6/20 0.39
MMP13 P45452 4/20 0.39
MMP3 P08254 5/20 0.39
MMP7 P09237 5/20 0.39
NPC1 O15118 1/20 0.38
HDAC3 O15379 1/20 0.38
HDAC4 P56524 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC7 Q8WUI4 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC10 Q969S8 1/20 0.38
HDAC11 Q96DB2 1/20 0.38
HDAC8 Q9BY41 1/20 0.38

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
SCHEMBL2443239 0.94 TRPA1 (0.44) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2445576 0.94 TRPA1 (0.42) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2440541 0.92 TP53 (0.43) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2444346 0.88 AADAT (0.41) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2447389 0.87 AADAT (0.41) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2444452 0.87 TRPA1 (0.40) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2442436 0.87 TRPA1 (0.39) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2442919 0.87 TRPA1 (0.42) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2440294 0.86 TRPA1 (0.39) MAPTTP53SMN1; SMN2TRPA1FKBP1A
SCHEMBL2442283 0.86 TRPA1 (0.43) TRPA1FKBP1AEPHX2MMP1MMP9

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 MAPT 4262/4885TP53 1182/4885SMN1; SMN2 4462/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H MAPT 3695/4885TP53 1034/4885SMN1; SMN2 4299/4885

“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.