SCHEMBL1033396

SCHEMBL1033396

O=C(NC1CCNC1)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HDAC4 P56524 2/20 0.46
HDAC6 Q9UBN7 1/20 0.46
PARP1 P09874 1/20 0.44
IDH2 P48735 1/20 0.44
CHEK1 O14757 2/20 0.43
CDK2AP1 O14519 1/20 0.43
SCN9A Q15858 2/20 0.42
PBK Q96KB5 3/20 0.42
KIFC1 Q9BW19 2/20 0.42
MEN1 O00255 1/20 0.41
POLB P06746 1/20 0.41
KMT2A Q03164 1/20 0.41
MAP4K4 O95819 1/20 0.41
DRD4 P21917 1/20 0.41
CASP6 P55212 1/20 0.41
ELANE P08246 2/20 0.40
ACSS2 Q9NR19 1/20 0.40

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
SCHEMBL1033395 1.00 HDAC4 (0.46) HDAC4HDAC6PARP1IDH2CHEK1
SCHEMBL1032826 0.94 POLB (0.45) HDAC4HDAC6PARP1CHEK1SCN9A
SCHEMBL1035236 0.87 MAPT (0.50) MEN1POLBKMT2AMAP4K4DRD4
SCHEMBL1034071 0.85 CNR2 (0.49) HDAC4HDAC6PARP1CHEK1POLB
SCHEMBL12673108 0.82 PARP1 (0.61) HDAC4HDAC6PARP1IDH2CHEK1
SCHEMBL1033051 0.80 RXFP1 (0.43)
SCHEMBL1034785 0.79 SCN7A (0.42) PARP1SCN9AMAP4K4DRD4
SCHEMBL17772313 0.79 DRD4 (0.46) MAP4K4DRD4
SCHEMBL13626995 0.78 DRD4 (0.47) MEN1KMT2AMAP4K4DRD4
SCHEMBL12880950 0.78 PARP1 (0.50) HDAC4HDAC6PARP1SCN9AMEN1

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
EP-2273992-B1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-05-25 EP disclosed
CN-102083438-A Quenolines and related analogs as sirtuin modulators SIRTRIS PHARMACEUTICALS INC 2011-06-01 CN disclosed
US-20110046110-A1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-02-24 US disclosed
EP-2273992-A1 QUENOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS Sirtris Pharmaceuticals, Inc. (US) 2011-01-19 EP disclosed
WO-2009134973-A1 QUENOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2009-11-05 WO 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 (1 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-20110046110-A1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 HDAC4 160/4885HDAC6 39/4885PARP1 183/4885

“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.