SCHEMBL3689413

SCHEMBL3689413

O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Br)N1CCC(c2ccc(F)cc2)C1

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SCD5 Q86SK9 3/20 0.38
RAB9A P51151 4/20 0.38
NPC1 O15118 3/20 0.38
ATM Q13315 1/20 0.38
NAMPT P43490 2/20 0.38
PROKR1 Q8TCW9 3/20 0.36
MAPT P10636 2/20 0.36
KDM4E B2RXH2 1/20 0.36
LMNA P02545 1/20 0.36
KDM5A P29375 1/20 0.36
CNR1 P21554 1/20 0.35
RBP4 P02753 3/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C9 P11712 1/20 0.34
SLC9A1 P19634 1/20 0.34
CYP2C19 P33261 1/20 0.34
MAP3K12 Q12852 1/20 0.34

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
SCHEMBL3691914 0.92 SCD5 (0.44) SCD5RAB9ANPC1ATMNAMPT
SCHEMBL3687840 0.91 SCD5 (0.39) SCD5RAB9ANPC1ATMNAMPT
SCHEMBL3686875 0.91 SCD5 (0.40) SCD5RAB9ANPC1ATMNAMPT
SCHEMBL7496545 0.89 RAB9A (0.47) SCD5RAB9ANPC1ATMNAMPT
SCHEMBL3687263 0.88 SCD5 (0.38) SCD5RAB9ANPC1ATMNAMPT
SCHEMBL3685888 0.88 MAPT (0.39) SCD5RAB9ANAMPTPROKR1MAPT
SCHEMBL3686117 0.87 SCD5 (0.36) SCD5RAB9ANPC1ATMNAMPT
SCHEMBL3697130 0.87 PROKR1 (0.41) PROKR1MAP3K12
SCHEMBL3691855 0.86 HSD11B1 (0.39) SCD5NAMPTLMNACNR1RBP4
SCHEMBL3649698 0.86 RAB9A (0.43) SCD5RAB9ANPC1ATMNAMPT

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 7 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
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 SCD5 2314/4885RAB9A 3638/4885NPC1 229/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 SCD5 2314/4885RAB9A 3638/4885NPC1 229/4885

“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.