SCHEMBL3690972

SCHEMBL3690972

O=C(c1nc2c(C(F)(F)F)cc(-c3cn[nH]c3)cn2c1Cl)N1CCC(c2ccc(F)cc2)C1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PROKR1 Q8TCW9 3/20 0.44
ROCK2 O75116 3/20 0.41
RBP4 P02753 3/20 0.39
CNR1 P21554 2/20 0.38
SCD5 Q86SK9 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
ATM Q13315 1/20 0.38
NAMPT P43490 2/20 0.37
HSD11B1 P28845 1/20 0.37
KDM5A P29375 1/20 0.36
TLR9 Q9NR96 1/20 0.36
TLR8 Q9NR97 1/20 0.36
TLR7 Q9NYK1 1/20 0.36
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 1/20 0.35
SLC9A1 P19634 1/20 0.35
CYP2C19 P33261 1/20 0.35

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
SCHEMBL3692503 0.93 ROCK2 (0.49) PROKR1ROCK2RBP4SCD5NPC1
SCHEMBL3648370 0.93 ROCK2 (0.49) PROKR1ROCK2RBP4SCD5NPC1
SCHEMBL3648372 0.93 ROCK2 (0.49) PROKR1ROCK2RBP4SCD5NPC1
SCHEMBL3685882 0.92 SCD5 (0.44) PROKR1ROCK2RBP4CNR1SCD5
SCHEMBL3696196 0.91 ROCK2 (0.43) PROKR1ROCK2RBP4CNR1SCD5
SCHEMBL3695868 0.88 PROKR1 (0.44) PROKR1ROCK2RBP4SCD5RAB9A
SCHEMBL3692042 0.86 SCD5 (0.43) RBP4CNR1SCD5NPC1RAB9A
SCHEMBL3688024 0.85 PROKR1 (0.41) PROKR1ROCK2RBP4SCD5NPC1
SCHEMBL3708965 0.85 RBP4 (0.46) ROCK2RBP4SCD5
SCHEMBL3686875 0.85 SCD5 (0.40) PROKR1RBP4CNR1SCD5NPC1

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 8 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
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
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 PROKR1 4829/4885ROCK2 4811/4885RBP4 1868/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 PROKR1 4829/4885ROCK2 4811/4885RBP4 1868/4885

“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.