SCHEMBL2443447

SCHEMBL2443447

O=C(O)CCc1cs[c]n1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KEAP1 Q14145 1/20 0.36
HDAC6 Q9UBN7 2/20 0.35
FFAR1 O14842 4/20 0.35
NPSR1 Q6W5P4 1/20 0.34
L3MBTL1 Q9Y468 2/20 0.33
P4HTM Q9NXG6 1/20 0.33
POLB P06746 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
LMNA P02545 1/20 0.31
GABRA5 P31644 1/20 0.31
GABRB2 P47870 1/20 0.31
HSD17B10 Q99714 1/20 0.31

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
SCHEMBL753480 0.80
SCHEMBL971226 0.79 ALDH1A1 (0.37) HSD17B10
SCHEMBL27837779 0.69
SCHEMBL5600137 0.68 PDE5A (0.40) HDAC6
SCHEMBL972811 0.67 ALDH1A1 (0.40) POLBHSD17B10
SCHEMBL907879 0.67 KDM4E (0.44) KEAP1HDAC6FFAR1NPSR1L3MBTL1
SCHEMBL4494363 0.67 KEAP1 (0.38) KEAP1HDAC6FFAR1NPSR1L3MBTL1
SCHEMBL1339121 0.66
SCHEMBL2113281 0.66 FFAR1 (0.53) KEAP1FFAR1NPSR1P4HTMLMNA
SCHEMBL1233334 0.65 KEAP1 (0.36) KEAP1HDAC6FFAR1NPSR1P4HTM

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 5 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
CN-101472902-A Novel piperazine compounds and their use as HCV polymerase inhibitors JAPAN TOBACCO INC (JP) 2009-07-01 CN 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 KEAP1 1497/4885HDAC6 197/4885FFAR1 1417/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H KEAP1 545/4885HDAC6 183/4885FFAR1 4178/4885

“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.