SCHEMBL2805743

SCHEMBL2805743

CN(C(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(Nc2cc(F)ccc2C(F)(F)F)cn1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 5/20 0.34
BRAF P15056 3/20 0.34
MAPK3 P27361 2/20 0.34
MAPK1 P28482 2/20 0.34
EGFR P00533 1/20 0.34
MAPK9 P45984 1/20 0.33
MAPK10 P53779 1/20 0.33
PDE10A Q9Y233 1/20 0.33
WNT3A P56704 1/20 0.33
PTK2 Q05397 1/20 0.32
KCNQ3 O43525 1/20 0.32
KCNQ2 O43526 1/20 0.32
KCNE1 P15382 1/20 0.32
KCNQ1 P51787 1/20 0.32
HDAC3 O15379 2/20 0.32
HDAC1 Q13547 2/20 0.32
HDAC2 Q92769 2/20 0.32
HDAC6 Q9UBN7 2/20 0.32
ALOX15 P16050 1/20 0.32
NTRK1 P04629 1/20 0.32

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
SCHEMBL2805105 0.93 BDKRB1 (0.34) BDKRB1BRAFEGFRMAPK9MAPK10
SCHEMBL2807707 0.92 MAPK3 (0.36) BDKRB1BRAFMAPK3MAPK1EGFR
SCHEMBL14856612 0.90 MAPK10 (0.33) BRAFMAPK3MAPK1MAPK10PDE10A
SCHEMBL2804889 0.90 MAPK9 (0.36) BDKRB1BRAFMAPK9MAPK10PTK2
SCHEMBL2806524 0.87 BRAF (0.38) BDKRB1BRAFEGFRMAPK9MAPK10
SCHEMBL2809231 0.87 DHODH (0.35) BDKRB1BRAFEGFRMAPK9MAPK10
SCHEMBL2809360 0.87 BDKRB1 (0.33) BDKRB1BRAFEGFRMAPK9MAPK10
SCHEMBL2808764 0.87 CNR2 (0.38) BDKRB1BRAFMAPK9MAPK10KCNQ3
SCHEMBL2808302 0.86 BACE1 (0.33) BDKRB1MAPK3MAPK1MAPK9MAPK10
SCHEMBL2804955 0.85 PIK3CA (0.36) BDKRB1EGFRMAPK10PTK2HDAC3

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 289/4885BRAF 3144/4885MAPK3 4162/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885BRAF 3144/4885MAPK3 4162/4885

“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.