Sugi Predict

Sugi Predict / Compounds / SCHEMBL3687589

SCHEMBL3687589

SCHEMBL3687589

CC(C)(C)OC(=O)NC1CN(C(=O)c2cn3cc(-c4cn[nH]c4)cc(C(F)(F)F)c3n2)C1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CFTR P13569 2/20 0.39
▸ ADORA2A P29274 2/20 0.37
▸ ADORA3 P0DMS8 1/20 0.37
▸ ADORA1 P30542 1/20 0.37
▸ ADORA2B P29275 1/20 0.35
▸ ITGB2 P05107 1/20 0.35
▸ ICAM1 P05362 1/20 0.35
▸ ITGAL P20701 1/20 0.35
▸ NR1H2 P55055 1/20 0.35
▸ GPR119 Q8TDV5 1/20 0.35
▸ PIK3CA P42336 1/20 0.34
▸ ACACB O00763 1/20 0.34
▸ ACACA Q13085 1/20 0.34
▸ SYK P43405 2/20 0.34
▸ LCK P06239 1/20 0.34
▸ PTK6 Q13882 1/20 0.34
▸ AURKB Q96GD4 1/20 0.34
▸ PARP1 P09874 2/20 0.33
▸ MKNK1 Q9BUB5 1/20 0.33
▸ ACLY P53396 1/20 0.33

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
SCHEMBL13261951 0.85 AURKB (0.35) PIK3CALCKPTK6AURKBROCK2
SCHEMBL3687179 0.85 SCN9A (0.42) LCKPTK6AURKBSCN9AROCK2
SCHEMBL3686976 0.84 CFTR (0.42) CFTRADORA2AADORA3ADORA1ADORA2B
SCHEMBL3784878 0.84 CFTR (0.38) CFTRADORA2AADORA3ADORA1ADORA2B
SCHEMBL3693642 0.83 SCN9A (0.38) LCKPTK6AURKBSCN9AROCK2
SCHEMBL3688188 0.83 ADORA2A (0.37) CFTRADORA2AADORA3ADORA1ADORA2B
SCHEMBL3694558 0.83 ADORA2A (0.37) CFTRADORA2AADORA3ADORA1ADORA2B
Hydrochloric Acid SCHEMBL3695164 0.82 SCN9A (0.37) LCKPTK6AURKBSCN9AROCK2
SCHEMBL3690455 0.77 NOTUM (0.37) PIK3CALCKPTK6AURKBROCK2
SCHEMBL3690539 0.76 RXFP1 (0.38) PIK3CALCKPTK6AURKBDYRK1A

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
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 — — US disclosed
EP-2187883-A2 NITROGEN CONTAINING BICYCLIC CHEMICAL ENTITIES FOR TREATING VIRAL INFECTIONS GENELABS TECHNOLOGIES, INC. (US) 2010-05-26 — — EP disclosed
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections GLAXOSMITHKLINE LLC 2009-07-09 — — US disclosed
WO-2009023179-A2 NITROGEN CONTAINING BICYCLIC CHEMICAL ENTITIES FOR TREATING VIRAL INFECTIONS GENELABS TECHNOLOGIES, INC. (US) 2009-02-19 — — 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 (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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections OAT, HAVCR2, CPS1 CFTR 2042/4885ADORA2A 1016/4885ADORA3 1474/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 CFTR 2042/4885ADORA2A 1016/4885ADORA3 1474/4885

“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.