SCHEMBL3462676

SCHEMBL3462676

CNC(=O)c1nc(-c2cncc(C(=O)NCc3ccc4c(c3)OCCO4)c2)cnc1N

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 5/20 0.48
KLK1 P06870 4/20 0.48
ALDH1A1 P00352 1/20 0.47
HPGD P15428 1/20 0.46
PIK3CD O00329 5/20 0.44
PIK3CA P42336 5/20 0.44
PIK3CG P48736 5/20 0.44
HSD17B10 Q99714 1/20 0.44
PIK3CB P42338 4/20 0.44
BRAF P15056 1/20 0.44
AURKA O14965 1/20 0.43
ACVR1 Q04771 1/20 0.42
CHRM4 P08173 1/20 0.42
PSMD14 O00487 1/20 0.42
COPS5 Q92905 1/20 0.42
TDP1 Q9NUW8 1/20 0.42

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
SCHEMBL3460860 0.90 AURKA (0.52) ALDH1A1HPGDPIK3CDPIK3CAPIK3CG
SCHEMBL3460521 0.85 AURKA (0.59) ALDH1A1HPGDPIK3CDPIK3CAPIK3CG
SCHEMBL3459738 0.84 SCN2A (0.53) KLKB1KLK1PIK3CDPIK3CAPIK3CG
SCHEMBL3462334 0.83 PIK3CD (0.53) PIK3CDPIK3CAPIK3CGPIK3CBBRAF
SCHEMBL3462617 0.81 RAB9A (0.52) PIK3CDPIK3CAPIK3CGPIK3CBAURKA
SCHEMBL3462561 0.81 CHRM3 (0.54) ALDH1A1PIK3CDPIK3CAPIK3CGPIK3CB
SCHEMBL3460268 0.79 PIK3CD (0.49) KLKB1KLK1PIK3CDPIK3CAPIK3CG
SCHEMBL3461462 0.78 PIK3CD (0.55) PIK3CDPIK3CAPIK3CGPIK3CB
SCHEMBL3461333 0.76 PIK3CD (0.51) PIK3CDPIK3CAPIK3CGPIK3CB
SCHEMBL3462579 0.76 PIK3CD (0.56) PIK3CDPIK3CAPIK3CGPIK3CB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1501514-B1 PROTEIN KINASE MODULATORS AND METHODS OF USE EXELIXIS INC (US) 2012-12-19 EP claimed
US-20060211709-A1 Protein kinase modulators and methods of use EXELIXIS, INC. 2006-09-21 US claimed
EP-1501514-B1 PROTEIN KINASE MODULATORS AND METHODS OF USE EXELIXIS INC (US) 2012-12-19 EP disclosed
US-7704995-B2 Protein kinase modulators and methods of use EXELIXIS, INC. (US) 2010-04-27 US disclosed
US-20060211709-A1 Protein kinase modulators and methods of use EXELIXIS, INC. 2006-09-21 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 (1 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-20060211709-A1 Protein kinase modulators and methods of use GRK2, MAP4K2, MAPKAPK2 KLKB1 2886/4885KLK1 4105/4885ALDH1A1 3298/4885

“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.