SCHEMBL855454

SCHEMBL855454

CC(C)(C)C(=O)Nc1ncc(-c2nc(Cl)cc(N3CCOCC3)n2)c(C(F)(F)F)n1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MTOR P42345 11/20 0.46
PIK3CA P42336 8/20 0.46
PIK3R1 P27986 5/20 0.45
PIK3CB P42338 4/20 0.45
PIK3CD O00329 2/20 0.45
PIK3CG P48736 2/20 0.45
PIK3C2B O00750 1/20 0.45
PIK3C3 Q8NEB9 1/20 0.45
PI4KB Q9UBF8 1/20 0.45
RAF1 P04049 2/20 0.41
BRAF P15056 2/20 0.41
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
MAPT P10636 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
SCHEMBL857131 0.88 MAPT (0.42) MTORPIK3CAPIK3R1RAF1BRAF
SCHEMBL857140 0.86 PIK3CA (0.44) MTORPIK3CAPIK3R1PIK3CDPIK3CG
SCHEMBL1310540 0.76 PIK3R1 (0.54) MTORPIK3CAPIK3R1PIK3CBRAF1
SCHEMBL856713 0.76 CNR2 (0.45) MTORPIK3CAPIK3CDPIK3CGCYP1A2
SCHEMBL1309680 0.75 PIK3CA (0.60) MTORPIK3CAPIK3R1PIK3CBPIK3CD
SCHEMBL1311429 0.75 PIK3CA (0.67) MTORPIK3CAPIK3R1PIK3CBPIK3CD
SCHEMBL1310725 0.73 PIK3R1 (0.55) MTORPIK3CAPIK3R1PIK3CBPIK3CD
SCHEMBL855340 0.72 MTOR (0.76) MTORPIK3CAPIK3R1PIK3CBPIK3CD
SCHEMBL1309849 0.70 PIK3CA (0.67) MTORPIK3CAPIK3R1PIK3CBPIK3CD
SCHEMBL15886940 0.69 PIK3R1 (0.66) MTORPIK3CAPIK3R1PIK3CBPIK3CD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8173647-B2 PI 3-kinase inhibitors and methods of their use NOVARTIS AG (CH) 2012-05-08 US disclosed
US-8173647-B2 PI 3-kinase inhibitors and methods of their use NOVARTIS AG (CH) 2012-05-08 US disclosed
US-8173647-B2 PI 3-kinase inhibitors and methods of their use NOVARTIS AG (CH) 2012-05-08 US disclosed
EP-2118087-B1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE NOVARTIS AG (CH) 2012-03-28 EP disclosed
US-20100048547-A1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE NOVARTIS AG (CH) 2010-02-25 US disclosed
US-20100048547-A1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE NOVARTIS AG (CH) 2010-02-25 US disclosed
US-20100048547-A1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE NOVARTIS AG (CH) 2010-02-25 US disclosed
EP-2118087-A1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE Novartis Ag (CH) 2009-11-18 EP disclosed
WO-2008098058-A1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE NOVARTIS AG (CH) 2008-08-14 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 (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-20100048547-A1 PI 3-KINASE INHIBITORS AND METHODS OF THEIR USE PI4KA, PI4KB, PI4K2A MTOR 64/4885PIK3CA 5/4885PIK3R1 43/4885

“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.