SCHEMBL12673172

SCHEMBL12673172

O=C(Nc1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc12)c1cnccn1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 2/20 0.54
▸ BRAF P15056 1/20 0.51
▸ ALOX15 P16050 3/20 0.47
▸ TSHR P16473 2/20 0.47
▸ ALDH1A1 P00352 2/20 0.47
▸ SMN1; SMN2 Q16637 1/20 0.47
▸ GAA P10253 1/20 0.45
▸ CASP1 P29466 1/20 0.44
▸ NPSR1 Q6W5P4 1/20 0.44
▸ HSD17B10 Q99714 1/20 0.44
▸ MCL1 Q07820 1/20 0.44
▸ KIT P10721 3/20 0.43
▸ HDAC3 O15379 1/20 0.43
▸ HDAC1 Q13547 1/20 0.43
▸ HDAC2 Q92769 1/20 0.43
▸ HDAC8 Q9BY41 1/20 0.43
▸ HDAC6 Q9UBN7 1/20 0.43
▸ P4HB P07237 1/20 0.43
▸ PIN1 Q13526 1/20 0.42
▸ TLR7 Q9NYK1 1/20 0.42

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
SCHEMBL12673259 0.89 PARP1 (0.57) PARP1BRAFTSHRALDH1A1SMN1; SMN2
SCHEMBL12029050 0.88 SMN1; SMN2 (0.49) PARP1BRAFALOX15TSHRALDH1A1
SCHEMBL12673112 0.86 RXFP1 (0.58) PARP1BRAFALOX15TSHRALDH1A1
SCHEMBL1895860 0.85 PARP1 (0.54) PARP1TSHRALDH1A1SMN1; SMN2NPSR1
SCHEMBL12661885 0.82 PARP1 (0.53) PARP1BRAFALOX15TSHRALDH1A1
SCHEMBL12662006 0.81 SMN1; SMN2 (0.45) PARP1BRAFALOX15TSHRALDH1A1
SCHEMBL12673256 0.81 PARP1 (0.54) PARP1BRAFTSHRALDH1A1SMN1; SMN2
SCHEMBL12673305 0.81 PARP1 (0.62) PARP1ALOX15TSHRCASP1NPSR1
SCHEMBL1035032 0.81 BRAF (0.52) BRAFALOX15TSHRALDH1A1SMN1; SMN2
SCHEMBL12661941 0.81 SMN1; SMN2 (0.44) PARP1BRAFALOX15TSHRALDH1A1

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
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-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 287/4885BRAF 2153/4885ALOX15 1838/4885
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 PARP1 331/4885BRAF 2104/4885ALOX15 2504/4885

“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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