SCHEMBL5078796

SCHEMBL5078796

CC(Nc1cc(C#N)cc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TBK1 Q9UHD2 2/20 0.41
SCN9A Q15858 2/20 0.38
AXL P30530 1/20 0.35
NTRK1 P04629 2/20 0.34
JAK2 O60674 3/20 0.33
JAK1 P23458 3/20 0.33
TYK2 P29597 3/20 0.33
JAK3 P52333 3/20 0.33
PLK4 O00444 1/20 0.33
ROCK2 O75116 1/20 0.33
STK10 O94804 1/20 0.33
ABL1 P00519 1/20 0.33
PRKCB P05771 1/20 0.33
MET P08581 1/20 0.33
TOP2A P11388 1/20 0.33
PRKCA P17252 1/20 0.33
CSNK2A2 P19784 1/20 0.33
MARK3 P27448 1/20 0.33
ABL2 P42684 1/20 0.33
CDK9 P50750 1/20 0.33

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
SCHEMBL5078782 1.00 TBK1 (0.41) TBK1SCN9AAXLNTRK1JAK2
SCHEMBL15380988 0.86 TBK1 (0.38) TBK1SCN9AAXLNTRK1JAK2
SCHEMBL5634536 0.85 JAK3 (0.38) TBK1JAK2JAK1TYK2JAK3
SCHEMBL5634549 0.85 JAK3 (0.38) TBK1JAK2JAK1TYK2JAK3
SCHEMBL5138046 0.82 TBK1 (0.33) TBK1AXLJAK2JAK1TYK2
SCHEMBL5138059 0.82 TBK1 (0.33) TBK1AXLJAK2JAK1TYK2
SCHEMBL14687860 0.81 TBK1 (0.41) TBK1NTRK1JAK3SGK1
SCHEMBL5634235 0.81 JAK3 (0.38) TBK1SCN9AJAK2JAK1TYK2
SCHEMBL14238589 0.81 AXL (0.33) TBK1AXLJAK2JAK1TYK2
SCHEMBL5074726 0.81 JAK3 (0.40) TBK1AXLNTRK1JAK2JAK1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8580802-B2 Pyrrolo[2,3-D]pyrimidines as inhibitors of Janus kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-12 US disclosed
EP-2532667-A1 Deazapurines useful as inhibitors of janus kinases Vertex Pharmaceuticals Incorporated (US) 2012-12-12 EP disclosed
EP-1931674-B1 DEAZAPURINES USEFUL AS INHIBITORS OF JANUS KINASES VERTEX PHARMA (US) 2012-12-12 EP disclosed
EP-1931674-A2 DEAZAPURINES USEFUL AS INHIBITORS OF JANUS KINASES Vertex Pharmceuticals Incorporated (US) 2008-06-18 EP disclosed
US-20070207995-A1 Deazapurines useful as inhibitors of Janus kinases VERTEX PHARMACEUTICALS INCORPORATED 2007-09-06 US disclosed
WO-2007041130-A2 DEAZAPURINES USEFUL AS INHIBITORS OF JANUS KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-04-12 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 (1 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-20070207995-A1 Deazapurines useful as inhibitors of Janus kinases JAK1, JAK3, JAK2 TBK1 582/4885SCN9A 4225/4885AXL 1287/4885

“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.