SCHEMBL2439650

SCHEMBL2439650

COc1cc(N[C]=O)ccn1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LOX P28300 1/20 0.44
LOXL2 Q9Y4K0 1/20 0.44
SORT1 Q99523 1/20 0.42
HDAC4 P56524 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
KCNK3 O14649 1/20 0.40
KCNK9 Q9NPC2 1/20 0.40
CNR1 P21554 1/20 0.38
CCNK O75909 1/20 0.38
CCNA2 P20248 1/20 0.38
CDK2 P24941 1/20 0.38
CDK9 P50750 1/20 0.38
FFAR1 O14842 1/20 0.38
ACACB O00763 1/20 0.36
SCN10A Q9Y5Y9 2/20 0.36
MEN1 O00255 1/20 0.36
PABPC1 P11940 1/20 0.36
KMT2A Q03164 1/20 0.36
LRRK2 Q5S007 2/20 0.35
CYP19A1 P11511 1/20 0.35

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
SCHEMBL883726 0.79 LOX (0.48) LOXLOXL2SORT1HDAC4HDAC6
Hydrochloric Acid SCHEMBL4071650 0.77 LOX (0.47) LOXLOXL2SORT1HDAC4HDAC6
SCHEMBL14920770 0.77 LOX (0.47) LOXLOXL2SORT1HDAC4HDAC6
SCHEMBL2439653 0.76 LOX (0.43) LOXLOXL2SORT1HDAC4HDAC6
Hydrochloric Acid SCHEMBL16633079 0.76 LOX (0.50) LOXLOXL2SORT1HDAC4HDAC6
SCHEMBL13036336 0.75 SORT1 (0.52) SORT1HDAC4HDAC6KCNK3KCNK9
SCHEMBL15880285 0.75 SORT1 (0.55) LOXLOXL2SORT1HDAC4HDAC6
SCHEMBL24127759 0.74 LOX (0.44) LOXLOXL2SORT1HDAC4HDAC6
SCHEMBL25881218 0.74 LOX (0.44) LOXLOXL2SORT1HDAC4HDAC6
SCHEMBL196259 0.74 KMT2A (0.53) MEN1PABPC1KMT2A

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 4 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
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 LOX 2306/4885LOXL2 4056/4885SORT1 4704/4885
US-20120107273-A1 NEW PIPERAZINE COMPOUND AND USE THEREOF AS A HCV POLYMERASE INHIBITOR POLR1C, POLR2E, POLR2H LOX 3744/4885LOXL2 4486/4885SORT1 4716/4885

“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.