SCHEMBL3695597

SCHEMBL3695597

CC(C)(C)OC(=O)n1ncc2cc(-c3ccc(F)c(C=O)c3)ccc21

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EGFR P00533 1/20 0.46
ITK Q08881 1/20 0.46
ROCK2 O75116 3/20 0.42
ROCK1 Q13464 2/20 0.42
DYRK1A Q13627 2/20 0.42
CHEK2 O96017 1/20 0.42
PRKACA P17612 1/20 0.42
RPS6KA3 P51812 1/20 0.42
PAK1 Q13153 1/20 0.42
PRKD2 Q9BZL6 1/20 0.42
GPR119 Q8TDV5 2/20 0.41
TAOK1 Q7L7X3 2/20 0.40
CLK4 Q9HAZ1 2/20 0.40
GSK3B P49841 2/20 0.40
EEF2K O00418 1/20 0.40
MAP4K4 O95819 1/20 0.40
CLK2 P49760 1/20 0.40
PRKX P51817 1/20 0.40
NEK4 P51957 1/20 0.40
PRKG2 Q13237 1/20 0.40

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
SCHEMBL3048821 0.84 GPR119 (0.46) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL389988 0.84 EGFR (0.44) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL2977108 0.79 EGFR (0.45) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL2481963 0.79 EGFR (0.48) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL3697912 0.77 ROCK2 (0.46) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL3697910 0.75 ROCK2 (0.44) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL13539429 0.75 SLC22A12 (0.52) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL31414297 0.75 ROCK2 (0.49) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL20139305 0.75 ROCK2 (0.49) EGFRITKROCK2ROCK1DYRK1A
SCHEMBL27664801 0.75 EGFR (0.44) EGFRITKROCK2ROCK1DYRK1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1851199-B1 SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUNDS AS SELECTIVE 5HT2A ANTAGONISTS AVENTIS PHARMA INC (US) 2012-05-16 EP disclosed
US-7625889-B2 Substituted bis aryl and heteroaryl compounds as selective 5HT2A antagonists AVENTIS PHARMACEUTICALS INC. (US) 2009-12-01 US disclosed
US-7618650-B2 Combination of a hypnotic agent and substituted bis aryl and heteroaryl compound and therapeutic application thereof AVENTIS PHARMACEUTICALS INC (US) 2009-11-17 US disclosed
EP-1928442-B1 COMBINATION OF A HYPNOTIC AGENT AND SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUND AND THERAPEUTIC APPLICATION THEREOF AVENTIS PHARMA INC (US) 2009-11-04 EP disclosed
US-20080138413-A1 COMBINATION OF A HYPNOTIC AGENT AND SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUND AND THERAPEUTIC APPLICATION THEREOF AVENTIS PHARMACEUTICALS INC. (US) 2008-06-12 US disclosed
EP-1928442-A2 COMBINATION OF A HYPNOTIC AGENT AND SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUND AND THERAPEUTIC APPLICATION THEREOF Aventis Pharmaceuticals Inc. (US) 2008-06-11 EP disclosed
US-20070265309-A1 SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUNDS AS SELECTIVE 5HT2A ANTAGONISTS AVENTIS PHARMACEUTICALS INC. (US) 2007-11-15 US disclosed
EP-1851199-A1 SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUNDS AS SELECTIVE 5HT2A ANTAGONISTS Aventis Pharmaceuticals, Inc. (US) 2007-11-07 EP disclosed
WO-2007024600-A2 COMBINATION OF A HYPNOTIC AGENT AND SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUND AND THERAPEUTIC APPLICATION THEREOF AVENTIS PHARMACEUTICALS INC. (US) 2007-03-01 WO disclosed
WO-2006086705-A1 SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUNDS AS SELECTIVE 5HT2A ANTAGONISTS AVENTIS PHARMACEUTICALS INC. (US) 2006-08-17 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-20080138413-A1 COMBINATION OF A HYPNOTIC AGENT AND SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUND AND THERAPEUTIC APPLICATION THEREOF HCRTR1, HCRTR2, MTNR1B EGFR 4151/4885ITK 4086/4885ROCK2 1955/4885
US-20070265309-A1 SUBSTITUTED BIS ARYL AND HETEROARYL COMPOUNDS AS SELECTIVE 5HT2A ANTAGONISTS HTR2A, HTR2B, HTR2C EGFR 3896/4885ITK 3883/4885ROCK2 2422/4885

“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.