SCHEMBL487957

SCHEMBL487957

CC(C)c1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(O)cc1O

nearest known ligand 0.62

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 16/20 0.62
HSP90AB1 P08238 3/20 0.62
POLB P06746 1/20 0.47
HSP90B1 P14625 8/20 0.46
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
PDK1 Q15118 1/20 0.44
PDK2 Q15119 1/20 0.44
PDK3 Q15120 1/20 0.44
PDK4 Q16654 1/20 0.44
NPC1 O15118 1/20 0.44
ALDH1A1 P00352 1/20 0.44
MAPT P10636 1/20 0.44
MAPK1 P28482 1/20 0.44
HTT P42858 1/20 0.44
RAB9A P51151 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44

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
SCHEMBL384780 0.87 HSP90AA1 (0.58) HSP90AA1HSP90AB1HSP90B1PDK1PDK2
SCHEMBL20687092 0.82 HSP90AA1 (0.66) HSP90AA1HSP90AB1POLBMEN1KMT2A
SCHEMBL487588 0.81 HSP90AA1 (0.72) HSP90AA1HSP90AB1HSP90B1
SCHEMBL487620 0.81 HSP90AA1 (0.72) HSP90AA1HSP90AB1HSP90B1
SCHEMBL383224 0.80 ALDH1A1 (0.56) HSP90AA1HSP90AB1HSP90B1PDK2NPC1
SCHEMBL14991482 0.79 HSP90AA1 (0.53) HSP90AA1HSP90AB1HSP90B1NPC1ALDH1A1
SCHEMBL17572153 0.78 POLB (0.51) POLBMEN1KMT2APDK1PDK2
SCHEMBL2948707 0.78 HSP90AA1 (0.60) HSP90AA1HSP90AB1HSP90B1
SCHEMBL2948708 0.78 HSP90AA1 (0.60) HSP90AA1HSP90AB1HSP90B1
SCHEMBL487667 0.77 HSP90AA1 (1.00) HSP90AA1HSP90AB1HSP90B1HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8106057-B2 Dihydroxyphenyl isoindolylmethanones ASTEX THERAPEUTICS, LTD. (GB) 2012-01-31 US disclosed
US-8106057-B2 Dihydroxyphenyl isoindolylmethanones ASTEX THERAPEUTICS, LTD. (GB) 2012-01-31 US disclosed
US-8106057-B2 Dihydroxyphenyl isoindolylmethanones ASTEX THERAPEUTICS, LTD. (GB) 2012-01-31 US disclosed
US-20100286167-A1 DIHYDROXYPHENYL ISOINDOLYLMETHANONES ASTEX THERAPEUTICS LTD. (GB) 2010-11-11 US disclosed
US-20100286167-A1 DIHYDROXYPHENYL ISOINDOLYLMETHANONES ASTEX THERAPEUTICS LTD. (GB) 2010-11-11 US disclosed
US-20100286167-A1 DIHYDROXYPHENYL ISOINDOLYLMETHANONES ASTEX THERAPEUTICS LTD. (GB) 2010-11-11 US disclosed
US-7754725-B2 Dihydroxyphenyl isoindolymethanones ASTEX THERAPEUTICS LTD. (GB) 2010-07-13 US disclosed
US-20080306054-A1 Pharmaceutical Compounds ASTEX THERAPEUTICS LIMITED (GB) 2008-12-11 US disclosed
US-20080306054-A1 Pharmaceutical Compounds ASTEX THERAPEUTICS LIMITED (GB) 2008-12-11 US disclosed
US-20080306054-A1 Pharmaceutical Compounds ASTEX THERAPEUTICS LIMITED (GB) 2008-12-11 US disclosed
EP-1883402-A2 HYDROXYBENZAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF HSP90 Astex Therapeutics Limited (GB) 2008-02-06 EP disclosed
US-20070259886-A1 (2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(2-dimethylamino-ethoxy)-1,3-dihydro-isoindol-2-yl]-methanone; inhibits or modulates activity of heat shock protein Hsp90; useful for treating cancer, particularly hematopoietic tumors of lymphoid or myeloid lineage, prostate, lung, breast cancer, melanoma ASTEX THERAPEUTICS, LTD. (GB) 2007-11-08 US disclosed
WO-2006109075-A2 HYDROXYBENZAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF HSP90 ASTEX THERAPEUTICS LIMITED (GB) 2006-10-19 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 (3 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-20100286167-A1 DIHYDROXYPHENYL ISOINDOLYLMETHANONES HSP90AA1, HSP90AB1, HSP90AB2P HSP90AA1 1/4885HSP90AB1 2/4885POLB 1697/4885
US-20070259886-A1 (2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(2-dimethylamino-ethoxy)-1,3-dihydro-isoindol-2-yl]-methanone; inhibits or modulates activity of heat shock protein Hsp90; useful for treating cancer, particularly hematopoietic tumors of lymphoid or myeloid lineage, prostate, lung, breast cancer, melanoma HSP90AB2P, HSP90AA1, HSP90AB1 HSP90AA1 2/4885HSP90AB1 3/4885POLB 1608/4885
US-20080306054-A1 Pharmaceutical Compounds HSP90AB1, HSP90AA1, HSP90AB2P HSP90AA1 2/4885HSP90AB1 1/4885POLB 4404/4885

“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.