SCHEMBL12662102

SCHEMBL12662102

O=C(Nc1ccc(OCC(O)CO)cc1)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 1/20 0.42
▸ PTGES O14684 12/20 0.41
▸ PYGL P06737 1/20 0.40
▸ TAS1R3 Q7RTX0 1/20 0.38
▸ TAS1R1 Q7RTX1 1/20 0.38
▸ TLR8 Q9NR97 1/20 0.38
▸ APLNR P35414 1/20 0.37
▸ F2 P00734 1/20 0.37
▸ F10 P00742 1/20 0.37

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
SCHEMBL17787712 0.93 P2RX1 (0.42) PARP1PTGESPYGL
SCHEMBL12662087 0.93 P2RX1 (0.42) PARP1PTGESPYGL
SCHEMBL12662101 0.90 PARP1 (0.54) PARP1PTGES
SCHEMBL12662104 0.88 PARP1 (0.42) PARP1PTGES
SCHEMBL12662528 0.87 IRAK4 (0.45) PARP1PTGESPYGL
SCHEMBL17787698 0.86 PARP1 (0.42) PARP1PTGES
SCHEMBL12662463 0.86 PARP1 (0.42) PARP1PTGES
SCHEMBL12662540 0.85 P2RX1 (0.40) PARP1PTGESPYGL
SCHEMBL12662539 0.85 P2RX1 (0.40) PARP1PTGESPYGL
SCHEMBL13551094 0.85 P2RX1 (0.40) PARP1PTGESPYGL

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 6 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
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-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
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 287/4885PTGES 1022/4885PYGL 903/4885
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 PARP1 331/4885PTGES 1594/4885PYGL 1144/4885

“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.

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