SCHEMBL3686801

SCHEMBL3686801

O=C(c1nc2c(C(F)(F)F)cc(-c3cn[nH]c3)cn2c1Br)N1CC=C(c2cscn2)CC1

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
LCK P06239 1/20 0.34
PTK6 Q13882 1/20 0.34
AURKB Q96GD4 1/20 0.34
MARK3 P27448 1/20 0.33
CCNT1 O60563 2/20 0.32
CDK9 P50750 2/20 0.32
P2RX7 Q99572 4/20 0.31
NAMPT P43490 1/20 0.31
ROCK2 O75116 1/20 0.30
TRPV1 Q8NER1 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
SCHEMBL3681800 0.87 CCNT1 (0.36) LCKPTK6AURKBCCNT1CDK9
SCHEMBL3704092 0.84 PTK6 (0.35) LCKPTK6AURKBMARK3P2RX7
SCHEMBL3688399 0.82 LCK (0.33) LCKPTK6AURKBMARK3ROCK2
SCHEMBL3685953 0.81 LCK (0.34) LCKPTK6AURKBCCNT1CDK9
SCHEMBL3689868 0.81 MARK3 (0.34) LCKPTK6AURKBMARK3P2RX7
SCHEMBL3797185 0.81 PTK6 (0.37) LCKPTK6AURKBTRPV1
SCHEMBL3686472 0.79 HCRTR1 (0.34) LCKPTK6AURKBROCK2
SCHEMBL3793295 0.78 PTK6 (0.35) LCKPTK6AURKBMARK3CCNT1
SCHEMBL3695230 0.78 LCK (0.33) LCKPTK6AURKBROCK2
SCHEMBL3688368 0.78 LCK (0.33) LCKPTK6AURKBROCK2

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 LCK 2497/4885PTK6 4396/4885AURKB 1908/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 LCK 2497/4885PTK6 4396/4885AURKB 1908/4885

“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.