SCHEMBL1466752

SCHEMBL1466752

Cc1ccc(C#CC(C)(C)O)cc1N

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PAK4 O96013 4/20 0.42
PAK1 Q13153 2/20 0.42
PKN1 Q16512 1/20 0.42
TTBK1 Q5TCY1 3/20 0.41
TDP1 Q9NUW8 2/20 0.41
ALDH1A1 P00352 1/20 0.41
CASP1 P29466 1/20 0.41
PIKFYVE Q9Y2I7 4/20 0.40
ASIC3 Q9UHC3 1/20 0.39
MAPT P10636 1/20 0.39
CYP3A4 P08684 1/20 0.38
MAP3K14 Q99558 6/20 0.37
PIK3CD O00329 1/20 0.36
PIK3R1 P27986 1/20 0.36
KMT2A Q03164 1/20 0.36
ATM Q13315 1/20 0.36

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
SCHEMBL13768258 0.85 TTBK1 (0.43) PAK4PAK1PKN1TTBK1TDP1
SCHEMBL7851731 0.79 HTT (0.41) PAK4PAK1PKN1TTBK1PIKFYVE
SCHEMBL278879 0.77 TTBK1 (0.41) PAK4PAK1PKN1TTBK1ALDH1A1
SCHEMBL14282689 0.77 TTBK1 (0.41) PAK4PAK1PKN1TTBK1ALDH1A1
SCHEMBL12391039 0.76 ASIC3 (0.50) TTBK1ALDH1A1PIKFYVEASIC3MAPT
SCHEMBL11209803 0.75 ASIC3 (0.39) PAK4PAK1PKN1TTBK1PIKFYVE
SCHEMBL14949230 0.75 PIKFYVE (0.45) PAK4PAK1PKN1TTBK1PIKFYVE
SCHEMBL3448180 0.75 APP (0.54) PAK4PAK1PKN1TTBK1PIKFYVE
SCHEMBL3771763 0.73 PTGES2 (0.45) PAK4PAK1PKN1TTBK1PIKFYVE
SCHEMBL30092382 0.73 MAP3K14 (0.45) PAK4PAK1PKN1TTBK1TDP1

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-8697737-B2 Raf modulators and methods of use EXELIXIS, INC. (US) 2014-04-15 US disclosed
US-20110071145-A1 Raf Modulators And Methods Of Use EXELIXIS, INC. (US) 2011-03-24 US disclosed
US-7846959-B2 Raf modulators and methods of use EXELIXIS, INC. (US) 2010-12-07 US disclosed
US-20080009488-A1 Raf Modulators and Methods of Use EXELIXIS, INC. (US) 2008-01-10 US disclosed
EP-1751124-A2 RAF MODULATORS AND METHODS OF USE Exelixis, Inc. (US) 2007-02-14 EP disclosed
WO-2005112932-A2 RAF MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2005-12-01 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-20080009488-A1 Raf Modulators and Methods of Use BRAF, RAF1, ARAF PAK4 46/4885PAK1 56/4885PKN1 789/4885
US-20110071145-A1 Raf Modulators And Methods Of Use BRAF, RAF1, ARAF PAK4 50/4885PAK1 52/4885PKN1 496/4885

“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.