SCHEMBL1669696

SCHEMBL1669696

Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCCO3)n2CCCCCS(N)(=O)=O

nearest known ligand 0.65

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HSP90AB1 P08238 13/20 0.65
TRAP1 Q12931 4/20 0.61
HSP90AA1 P07900 16/20 0.61
ERBB2 P04626 3/20 0.61
HSP90B1 P14625 1/20 0.61
HDAC3 O15379 2/20 0.57
HDAC4 P56524 2/20 0.57
HDAC1 Q13547 2/20 0.57
HDAC7 Q8WUI4 2/20 0.57
HDAC2 Q92769 2/20 0.57
HDAC10 Q969S8 2/20 0.57
HDAC11 Q96DB2 2/20 0.57
HDAC8 Q9BY41 2/20 0.57
HDAC6 Q9UBN7 2/20 0.57
HDAC9 Q9UKV0 2/20 0.57
HDAC5 Q9UQL6 2/20 0.57

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
SCHEMBL13194344 0.96 HSP90AB1 (0.67) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL13194090 0.93 HSP90AB1 (0.64) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL18169516 0.92 HSP90AB1 (0.57) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL11903744 0.92 HSP90AB1 (0.57) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL15609448 0.91 HSP90AB1 (0.75) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL13193720 0.88 HSP90AB1 (0.58) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL15609565 0.88 HSP90AB1 (0.71) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL1669968 0.87 HSP90AB1 (0.56) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL18169511 0.87 HSP90AA1 (0.64) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1
SCHEMBL17771162 0.87 HSP90AB1 (0.71) HSP90AB1TRAP1HSP90AA1ERBB2HSP90B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3091019-A2 PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS Sloan Kettering Institute For Cancer Research (US) 2016-11-09 EP claimed
EP-2486039-A1 PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS Sloan Kettering Institute For Cancer Research (US) 2012-08-15 EP claimed
WO-2011044394-A1 PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2011-04-14 WO claimed
US-20210161902-A1 EPICHAPEROME INHIBITOR THERAPY FOR TRAUMATIC BRAIN INJURY AND SEQUELAE THEREOF SAMUS THERAPEUTICS, INC. (US) 2021-06-03 US disclosed
CN-111683658-A Multi-protein complex inhibitor therapy for traumatic brain injury and sequelae thereof 萨缪斯治疗股份有限公司 2020-09-18 CN disclosed
EP-3641751-A2 EPICHAPEROME INHIBITOR THERAPY FOR TRAUMATIC BRAIN INJURY AND SEQUELAE THEREOF Samus Therapeutics, Inc. (US) 2020-04-29 EP disclosed
CN-110996918-A Oral formulations of HSP90 inhibitors and related methods 萨缪斯治疗股份有限公司 2020-04-10 CN disclosed
US-20200069592-A1 HSP90 INHIBITOR ORAL FORMULATIONS AND RELATED METHODS SAMUS THERAPEUTICS, INC. (US) 2020-03-05 US disclosed
EP-3615008-A1 HSP90 INHIBITOR ORAL FORMULATIONS AND RELATED METHODS Samus Therapeutics, Inc. (US) 2020-03-04 EP disclosed
EP-3091019-B1 PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS SLOAN KETTERING INST CANCER RES (US) 2019-04-03 EP disclosed
WO-2018237211-A2 EPICHAPEROME INHIBITOR THERAPY FOR TRAUMATIC BRAIN INJURY AND SEQUELAE THEREOF SAMUS THERAPEUTICS, INC. (US) 2018-12-27 WO disclosed
WO-2018200534-A1 HSP90 INHIBITOR ORAL FORMULATIONS AND RELATED METHODS SAMUS THERAPEUTICS, INC. (US) 2018-11-01 WO disclosed
EP-3091019-A2 PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS Sloan Kettering Institute For Cancer Research (US) 2016-11-09 EP disclosed
EP-2486039-A1 PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS Sloan Kettering Institute For Cancer Research (US) 2012-08-15 EP 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-20210161902-A1 EPICHAPEROME INHIBITOR THERAPY FOR TRAUMATIC BRAIN INJURY AND SEQUELAE THEREOF HSP90B1, HSP90AB1, HSP90AB2P HSP90AB1 2/4885TRAP1 13/4885HSP90AA1 4/4885
US-20200069592-A1 HSP90 INHIBITOR ORAL FORMULATIONS AND RELATED METHODS HSP90AB1, HSP90B1, HSP90AB2P HSP90AB1 1/4885TRAP1 20/4885HSP90AA1 4/4885

“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.