SCHEMBL2806523

SCHEMBL2806523

CN(C(=O)[C@]1(NC(=O)c2cncnc2)CCOC1)c1ccc(Nc2c(F)cccc2C(F)(F)F)cn1

nearest known ligand 0.33

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 5/20 0.33
BACE1 P56817 2/20 0.33
JAK1 P23458 2/20 0.32
JAK3 P52333 2/20 0.32
JAK2 O60674 1/20 0.32
BRAF P15056 1/20 0.31
PTGS2 P35354 1/20 0.31
RAF1 P04049 4/20 0.31
WNT3A P56704 1/20 0.31
MAP4K1 Q92918 1/20 0.31
CNR2 P34972 1/20 0.31
PDE10A Q9Y233 1/20 0.30
MPL P40238 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
SCHEMBL2809213 0.92 JAK1 (0.34) BDKRB1JAK1JAK3JAK2BRAF
SCHEMBL185363 0.91 FAAH (0.31) JAK1JAK3JAK2PTGS2MAP4K1
SCHEMBL2808302 0.86 BACE1 (0.33) BDKRB1BACE1RAF1CNR2PDE10A
SCHEMBL2807707 0.86 MAPK3 (0.36) BDKRB1BACE1BRAFRAF1WNT3A
SCHEMBL2811232 0.84 BRAF (0.36) BDKRB1BRAFMPL
SCHEMBL2806520 0.84 BDKRB1 (0.35) BDKRB1BACE1JAK1JAK3PTGS2
SCHEMBL186120 0.82 JAK1 (0.34) JAK1JAK3JAK2PTGS2MAP4K1
SCHEMBL2804889 0.81 MAPK9 (0.36) BDKRB1JAK3JAK2BRAF
SCHEMBL13128563 0.79 BDKRB1 (0.35) BDKRB1BACE1BRAFPTGS2RAF1
Hydrochloric Acid SCHEMBL2806189 0.78 BDKRB1 (0.34) BDKRB1BACE1BRAFPTGS2RAF1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885BACE1 2127/4885JAK1 936/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885BACE1 2127/4885JAK1 936/4885

“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.