SCHEMBL4409108

SCHEMBL4409108

[C-]#[N+]c1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MMP1 P03956 5/20 0.49
MMP9 P14780 4/20 0.49
MMP13 P45452 4/20 0.49
MMP3 P08254 2/20 0.49
MMP7 P09237 2/20 0.49
FKBP1A P62942 5/20 0.43
GAA P10253 1/20 0.43
ALDH1A1 P00352 2/20 0.42
MAPK1 P28482 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
ADAM17 P78536 2/20 0.42
FNTA P49354 2/20 0.39
FNTB P49356 2/20 0.39
PGGT1B P53609 2/20 0.39

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
SCHEMBL4459587 0.88 FNTA (0.53) MMP1MMP9MMP13MMP3MMP7
SCHEMBL7673415 0.79 FNTA (0.52) FNTAFNTBPGGT1B
SCHEMBL7678087 0.79 FNTA (0.51) FNTAFNTBPGGT1B
SCHEMBL7682600 0.79 FNTA (0.53) FNTAFNTBPGGT1B
SCHEMBL7679247 0.72 FNTA (0.50) FNTAFNTBPGGT1B
SCHEMBL7682279 0.71 FNTA (0.49) FNTAFNTB
SCHEMBL8095394 0.70 FNTA (0.60) FNTAFNTBPGGT1B
SCHEMBL6003187 0.69 FNTA (0.55) ALDH1A1MAPK1FNTAFNTBPGGT1B
SCHEMBL8436859 0.69 FNTA (0.55) ALDH1A1MAPK1FNTAFNTBPGGT1B
SCHEMBL7681229 0.69 FNTA (0.48) FNTAFNTBPGGT1B

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 3 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 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-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 2522/4885MMP13 451/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H MMP1 626/4885MMP9 2144/4885MMP13 553/4885

“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.