SCHEMBL3693642

SCHEMBL3693642

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

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 3/20 0.38
SCN10A Q9Y5Y9 1/20 0.38
ROCK2 O75116 8/20 0.35
ROCK1 Q13464 6/20 0.35
PROKR1 Q8TCW9 1/20 0.34
AURKB Q96GD4 2/20 0.34
LCK P06239 1/20 0.34
PTK6 Q13882 1/20 0.34
KDM5A P29375 1/20 0.34
USP30 Q70CQ3 1/20 0.33
KHK P50053 1/20 0.33
RBP4 P02753 1/20 0.32
AURKA O14965 1/20 0.32
MARK3 P27448 1/20 0.32

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
Hydrochloric Acid SCHEMBL3695164 0.99 SCN9A (0.37) SCN9ASCN10AROCK2ROCK1PROKR1
SCHEMBL13261951 0.85 AURKB (0.35) ROCK2ROCK1PROKR1AURKBLCK
SCHEMBL3687179 0.85 SCN9A (0.42) SCN9AROCK2ROCK1PROKR1AURKB
SCHEMBL3687589 0.83 CFTR (0.39) SCN9AROCK2ROCK1AURKBLCK
SCHEMBL3690539 0.82 RXFP1 (0.38) ROCK2ROCK1AURKBLCKPTK6
SCHEMBL3688471 0.81 ROCK2 (0.43) ROCK2PROKR1KDM5ARBP4
SCHEMBL3687228 0.80 ERN1 (0.36) SCN9ASCN10AKDM5ARBP4
SCHEMBL3694174 0.80 ROCK2 (0.34) SCN9ASCN10AROCK2ROCK1PROKR1
SCHEMBL3696844 0.80 PROKR1 (0.36) SCN9ASCN10AROCK2ROCK1PROKR1
Hydrochloric Acid SCHEMBL3688734 0.80 ERN1 (0.36) SCN9ASCN10AKDM5ARBP4

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 5 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
CN-101842098-A Nitrogen-containing bicyclic chemical entities for the treatment of viral infections GENELABS TECH INC 2010-09-22 CN 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 SCN9A 2892/4885SCN10A 1484/4885ROCK2 4811/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 SCN9A 2892/4885SCN10A 1484/4885ROCK2 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.