SCHEMBL3690446

SCHEMBL3690446

O=C(c1nc2c(C(F)(F)F)cc(-c3cn[nH]c3)cn2c1Br)N1CCC(c2nccs2)C1

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PROKR1 Q8TCW9 1/20 0.36
RBP4 P02753 2/20 0.35
ROCK2 O75116 7/20 0.35
KDM5A P29375 1/20 0.35
ROCK1 Q13464 5/20 0.34
MARK3 P27448 1/20 0.34
SPR P35270 1/20 0.33
PTK6 Q13882 4/20 0.33
LCK P06239 2/20 0.33
AURKB Q96GD4 1/20 0.33
RPS6KB1 P23443 1/20 0.31
AKT1 P31749 1/20 0.31

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
SCHEMBL3693336 0.95 RBP4 (0.38) PROKR1RBP4ROCK2KDM5AROCK1
SCHEMBL3695694 0.87 ROCK2 (0.38) PROKR1RBP4ROCK2KDM5AROCK1
SCHEMBL3704741 0.85 ROCK2 (0.40) PROKR1RBP4ROCK2KDM5AROCK1
SCHEMBL3683970 0.85 ROCK2 (0.51) PROKR1RBP4ROCK2KDM5A
SCHEMBL3696196 0.84 ROCK2 (0.43) PROKR1RBP4ROCK2KDM5A
SCHEMBL3691750 0.83 SCD (0.47) ROCK2MARK3SPRPTK6LCK
SCHEMBL3697888 0.83 PROKR1 (0.41) PROKR1RBP4ROCK2
SCHEMBL3687393 0.82 ROCK2 (0.43) PROKR1RBP4ROCK2KDM5A
SCHEMBL3689868 0.80 MARK3 (0.34) ROCK2MARK3PTK6LCKAURKB
SCHEMBL3789588 0.80

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
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
CN-101842098-A Nitrogen-containing bicyclic chemical entities for the treatment of viral infections GENELABS TECH INC 2010-09-22 CN disclosed
US-20100204265-A1 Certain Nitrogen Containing Bicyclic Chemical Entities for Treating Viral Infections GENELABS TECHNOLOGIES, INC. 2010-08-12 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
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections GLAXOSMITHKLINE LLC 2009-07-09 US 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 (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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections OAT, HAVCR2, CPS1 PROKR1 4829/4885RBP4 1868/4885ROCK2 4811/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 PROKR1 4829/4885RBP4 1868/4885ROCK2 4811/4885
US-20100204265-A1 Certain Nitrogen Containing Bicyclic Chemical Entities for Treating Viral Infections OAT, HAVCR2, CPS1 PROKR1 4829/4885RBP4 1868/4885ROCK2 4811/4885

“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.