SCHEMBL3685804

SCHEMBL3685804

Nc1c(C(=O)O)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 1/20 0.40
PTGS1 P23219 1/20 0.37
PTGS2 P35354 1/20 0.37
NT5E P21589 2/20 0.33
PLAU P00749 1/20 0.32
KMO O15229 1/20 0.32
HDAC2 Q92769 1/20 0.32
NPBWR1 P48145 1/20 0.32
LDHA P00338 1/20 0.31
CHEK1 O14757 1/20 0.30
CFTR P13569 1/20 0.30
USP7 Q93009 1/20 0.30
PIK3CA P42336 1/20 0.30

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
SCHEMBL1583247 0.87 ERN1 (0.40) ERN1NT5EKMONPBWR1LDHA
SCHEMBL1583475 0.87 ERN1 (0.40) ERN1NT5EKMONPBWR1LDHA
SCHEMBL1583278 0.86 ERN1 (0.40) ERN1NT5EKMONPBWR1LDHA
SCHEMBL3064063 0.85 ERN1 (0.46) ERN1NT5EKMONPBWR1
SCHEMBL3687666 0.84 ERN1 (0.38) ERN1NT5EKMONPBWR1
SCHEMBL3688527 0.83 PTGS1 (0.41) ERN1PTGS1PTGS2NT5EKMO
SCHEMBL3784874 0.83 ERN1 (0.38) ERN1NT5EKMO
SCHEMBL3693692 0.81 ERN1 (0.40) ERN1NT5EPLAUNPBWR1
SCHEMBL3686255 0.80 MEN1 (0.36) ERN1LDHA
SCHEMBL3699955 0.80 ERN1 (0.34) ERN1

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 ERN1 237/4885PTGS1 757/4885PTGS2 1003/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 ERN1 237/4885PTGS1 757/4885PTGS2 1003/4885

“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.