SCHEMBL1895829

SCHEMBL1895829

O=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 1/20 0.52
▸ KCNK3 O14649 1/20 0.42
▸ KCNK9 Q9NPC2 1/20 0.42
▸ PTGES O14684 12/20 0.42
▸ HDAC3 O15379 1/20 0.42
▸ HDAC7 Q8WUI4 1/20 0.42
▸ HDAC10 Q969S8 1/20 0.42
▸ HDAC6 Q9UBN7 1/20 0.42
▸ RXFP1 Q9HBX9 1/20 0.40
▸ ABL1 P00519 1/20 0.39
▸ SRC P12931 1/20 0.39
▸ DHODH Q02127 1/20 0.39
▸ PTPRC P08575 1/20 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
SCHEMBL1895828 1.00 PARP1 (0.52) PARP1KCNK3KCNK9PTGESHDAC3
SCHEMBL17787698 0.92 PARP1 (0.42) PARP1KCNK3KCNK9PTGESRXFP1
SCHEMBL12662463 0.92 PARP1 (0.42) PARP1KCNK3KCNK9PTGESRXFP1
SCHEMBL12662088 0.92 PARP1 (0.42) PARP1KCNK3KCNK9PTGESRXFP1
SCHEMBL17787683 0.92 PARP1 (0.42) PARP1KCNK3KCNK9PTGESRXFP1
SCHEMBL12662101 0.92 PARP1 (0.54) PARP1PTGESHDAC3HDAC7HDAC10
SCHEMBL12662547 0.91 PARP1 (0.44) PARP1KCNK3KCNK9PTGESHDAC3
SCHEMBL12662546 0.91 PARP1 (0.44) PARP1KCNK3KCNK9PTGESHDAC3
SCHEMBL17787712 0.91 P2RX1 (0.42) PARP1KCNK3KCNK9PTGESRXFP1
SCHEMBL12662087 0.91 P2RX1 (0.42) PARP1KCNK3KCNK9PTGESRXFP1

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2315763-B1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-06-01 — — EP disclosed
EP-2315763-B1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-06-01 — — EP disclosed
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2015-02-26 — — US disclosed
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2015-02-26 — — US disclosed
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2015-02-26 — — US disclosed
US-8846947-B2 Benzimidazoles and related analogs as sirtuin modulators GLAXOSMITHKLINE LLC (US) 2014-09-30 — — US disclosed
US-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-05-26 — — US disclosed
US-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-05-26 — — US disclosed
US-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-05-26 — — US disclosed
EP-2315763-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS Sirtris Pharmaceuticals, Inc. (US) 2011-05-04 — — EP disclosed
WO-2010003048-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2010-01-07 — — WO disclosed
WO-2010003048-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2010-01-07 — — 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 (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-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 PARP1 287/4885KCNK3 1068/4885KCNK9 1134/4885
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 PARP1 331/4885KCNK3 1004/4885KCNK9 1241/4885

“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.

Send feedback