SCHEMBL3586009

SCHEMBL3586009

Cc1ccc(N)cc1C#CC(C)(C)O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 3/20 0.42
TSHR P16473 2/20 0.42
ALDH1A1 P00352 5/20 0.42
CYP3A4 P08684 2/20 0.38
PDE10A Q9Y233 1/20 0.38
KDM4E B2RXH2 3/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
LMNA P02545 2/20 0.34
MAPT P10636 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
TTBK1 Q5TCY1 2/20 0.34
MAP3K14 Q99558 1/20 0.33
RECQL P46063 1/20 0.33
PGK1 P00558 1/20 0.33
USP2 O75604 1/20 0.33
PAK4 O96013 1/20 0.32
PAK1 Q13153 1/20 0.32
PKN1 Q16512 1/20 0.32
PLA2G7 Q13093 1/20 0.32
ADORA3 P0DMS8 1/20 0.31

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
SCHEMBL29236456 0.81 PGK1 (0.43) CASP1TSHRALDH1A1CYP3A4KDM4E
SCHEMBL30966841 0.81 PGK1 (0.43) CASP1TSHRALDH1A1CYP3A4KDM4E
SCHEMBL6350002 0.78 PGK1 (0.38) L3MBTL1TTBK1MAP3K14PGK1ASIC3
SCHEMBL2808490 0.77 ALDH1A1 (0.52) CASP1TSHRALDH1A1CYP3A4PDE10A
SCHEMBL14268119 0.73 TSHR (0.45) TSHRALDH1A1L3MBTL1MAPTSMN1; SMN2
SCHEMBL18992027 0.72 ALDH1A1 (0.52) CASP1TSHRALDH1A1CYP3A4PDE10A
SCHEMBL3576567 0.72 TTBK1 (0.35) TTBK1MAP3K14PGK1PAK4PAK1
SCHEMBL1466752 0.71 PAK4 (0.42) CASP1ALDH1A1CYP3A4MAPTTTBK1
SCHEMBL6350024 0.71 PGK1 (0.41) L3MBTL1LMNATTBK1MAP3K14PGK1
SCHEMBL3448180 0.71 APP (0.54) TSHRL3MBTL1LMNAMAPTSMN1; SMN2

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
US-20100048543-A1 PYRIMIDINE COMPOUNDS HAVING TIES (TEK) INHIBITORY ACTIVITY ASTRAZENECA AB (SE) 2010-02-25 US disclosed
US-20100048543-A1 PYRIMIDINE COMPOUNDS HAVING TIES (TEK) INHIBITORY ACTIVITY ASTRAZENECA AB (SE) 2010-02-25 US disclosed
US-20100048543-A1 PYRIMIDINE COMPOUNDS HAVING TIES (TEK) INHIBITORY ACTIVITY ASTRAZENECA AB (SE) 2010-02-25 US disclosed
US-20080194552-A1 Aminopyrimidine Derivatives With Tie2 Inhibiting Activity ASTRAZENECA AB (SE) 2008-08-14 US disclosed
US-20080194552-A1 Aminopyrimidine Derivatives With Tie2 Inhibiting Activity ASTRAZENECA AB (SE) 2008-08-14 US disclosed
US-20080194552-A1 Aminopyrimidine Derivatives With Tie2 Inhibiting Activity ASTRAZENECA AB (SE) 2008-08-14 US disclosed
EP-1893605-A2 SAMINOPYRIMIDINE DERIVATES WITH TIE2 INHIBITING ACTIVITY AstraZeneca AB (SE) 2008-03-05 EP disclosed
EP-1863805-A1 PYRIMIDINE COMPOUNDS HAVING TIE2 (TEK) INHIBITORY ACTIVITY AstraZeneca AB (SE) 2007-12-12 EP disclosed
WO-2006103449-A2 SAMINOPYRIMIDINE DERIVATES WITH TIE2 INHIBITING ACTIVITY ASTRAZENECA AB (SE) 2006-10-05 WO disclosed
WO-2006082373-A1 PYRIMIDINE COMPOUNDS HAVING TIES (TEK) INHIBITORY ACTIVITY ASTRAZENECA AB (SE) 2006-08-10 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-20080194552-A1 Aminopyrimidine Derivatives With Tie2 Inhibiting Activity TIE1, TEK, FLT1 CASP1 3497/4885TSHR 3638/4885ALDH1A1 1756/4885
US-20100048543-A1 PYRIMIDINE COMPOUNDS HAVING TIES (TEK) INHIBITORY ACTIVITY TEK, TYMP, TIE1 CASP1 3734/4885TSHR 2425/4885ALDH1A1 2198/4885

“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.