SCHEMBL964722

SCHEMBL964722

COC(=O)c1ccncc1-c1cccc(Br)c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 1/20 0.49
ALDH1A1 P00352 4/20 0.49
GAA P10253 2/20 0.49
KDM4E B2RXH2 1/20 0.49
GLA P06280 1/20 0.49
SLC6A3 Q01959 2/20 0.46
FGFR1 P11362 1/20 0.45
SRC P12931 1/20 0.45
FGFR2 P21802 1/20 0.45
FGFR4 P22455 1/20 0.45
FGFR3 P22607 1/20 0.45
CYP11B2 P19099 1/20 0.45
CYP46A1 Q9Y6A2 1/20 0.44
CFTR P13569 1/20 0.44
CYP1A2 P05177 2/20 0.43
DGAT2 Q96PD7 1/20 0.43
MAPT P10636 1/20 0.43
RECQL P46063 1/20 0.43
NPC1 O15118 1/20 0.42
RAB9A P51151 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
SCHEMBL31083328 0.85 ALDH1A1 (0.50) ALDH1A1GAAKDM4EGLASLC6A3
SCHEMBL2897002 0.84 GAA (0.56) ALDH1A1GAAKDM4EGLASLC6A3
SCHEMBL9303000 0.83 SLC6A3 (0.61) HSD17B10ALDH1A1GAAKDM4EGLA
SCHEMBL21056695 0.82 KIF11 (0.49) ALDH1A1GAAKDM4EGLASLC6A3
SCHEMBL18566666 0.81 SLC6A3 (0.68) HSD17B10ALDH1A1GAASLC6A3CFTR
SCHEMBL2898125 0.80 SLC6A4 (0.51) ALDH1A1GAAKDM4EGLACYP1A2
SCHEMBL21056912 0.76 ALDH1A1 (0.53) ALDH1A1GAAKDM4EGLASLC6A3
SCHEMBL28414807 0.76 SLC6A3 (0.52) ALDH1A1GAASLC6A3CYP1A2MAPT
Hydrochloric Acid SCHEMBL4002332 0.76 SLC22A12 (0.51) ALDH1A1GAAKDM4EGLASLC6A3
SCHEMBL31584196 0.76 ALDH1A1 (0.55) ALDH1A1GAAKDM4EGLASLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1896478-B1 Aspartyl protease inhibitors MERCK SHARP & DOHME (US) 2014-05-21 EP disclosed
US-7868000-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2011-01-11 US disclosed
US-7868000-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2011-01-11 US disclosed
US-7868000-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2011-01-11 US disclosed
EP-1896478-A2 ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2008-03-12 EP disclosed
US-20070060575-A1 Aspartyl protease inhibitors MERCK SHARP & DOHME LLC 2007-03-15 US disclosed
US-20070060575-A1 Aspartyl protease inhibitors MERCK SHARP & DOHME LLC 2007-03-15 US disclosed
US-20070060575-A1 Aspartyl protease inhibitors MERCK SHARP & DOHME LLC 2007-03-15 US disclosed
WO-2006138264-A2 ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2006-12-28 WO disclosed
WO-2006138264-A2 ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2006-12-28 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-20070060575-A1 Aspartyl protease inhibitors CHRM2, BACE1, CHRM1 HSD17B10 2874/4885ALDH1A1 3360/4885GAA 491/4885

“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.