SCHEMBL2996828

SCHEMBL2996828

CCS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)c(NC2=NC(=O)C(=Cc3ccc4nccc(N5CCOCC5)c4c3)S2)c1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 2/20 0.34
PIK3CD O00329 1/20 0.34
PIK3CB P42338 1/20 0.34
MTOR P42345 1/20 0.34
PIK3CG P48736 1/20 0.34
PRKDC P78527 1/20 0.34
PIK3C3 Q8NEB9 1/20 0.34
ALDH1A1 P00352 5/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
CISD1 Q9NZ45 1/20 0.32
MAPT P10636 5/20 0.31
MEN1 O00255 2/20 0.31
NPC1 O15118 2/20 0.31
KMT2A Q03164 2/20 0.31
LMNA P02545 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
APOBEC3A P31941 1/20 0.31
CYP2C19 P33261 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
SCHEMBL2992807 0.93 ENPP2 (0.38) CISD1ENPP2HDAC1
SCHEMBL2996294 0.84 ENPP2 (0.32) PIK3CAPIK3CDPIK3CBMTORPIK3CG
Trifluoroacetic Acid SCHEMBL2996823 0.83 PIK3CA (0.36) PIK3CAPIK3CDPIK3CBMTORPIK3CG
Trifluoroacetic Acid SCHEMBL2996830 0.83 PIK3CA (0.36) PIK3CAPIK3CDPIK3CBMTORPIK3CG
Trifluoroacetic Acid SCHEMBL2996289 0.79 BRAF (0.35) PIK3CAPIK3CDPIK3CBMTORPIK3CG
Trifluoroacetic Acid SCHEMBL2996297 0.79 BRAF (0.35) PIK3CAPIK3CDPIK3CBMTORPIK3CG
SCHEMBL2990508 0.77 ENPP2 (0.40) CISD1MEN1KMT2AENPP2HDAC1
Trifluoroacetic Acid SCHEMBL2992811 0.77 HTR6 (0.40) ENPP2
Trifluoroacetic Acid SCHEMBL2992803 0.77 HTR6 (0.40) ENPP2
SCHEMBL2993692 0.75 ALDH1A1 (0.46) ALDH1A1MAPTKMT2ALMNAHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080214455-A1 Novel Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-09-04 US claimed
US-20100184774-A1 METHODS OF TREATMENT SMITHKLINE BEECHAM CORPORATION 2010-07-22 US disclosed
EP-2164494-A1 METHODS OF TREATMENT GlaxoSmithKline LLC (US) 2010-03-24 EP disclosed
WO-2008150837-A1 METHODS OF TREATMENT SMITHKLINE BEECHAM CORPORATION (US) 2008-12-11 WO disclosed
US-20080214455-A1 Novel Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-09-04 US disclosed
EP-1879563-A4 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2008-07-16 EP disclosed
EP-1879563-A2 NOVEL CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-01-23 EP disclosed
WO-2006132739-A2 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-12-14 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 (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-20080214455-A1 Novel Chemical Compounds HIPK3, HIPK1, HIPK4 PIK3CA 2140/4885PIK3CD 2485/4885PIK3CB 1480/4885
US-20100184774-A1 METHODS OF TREATMENT OPRL1, BRCA1, PKD1 PIK3CA 2762/4885PIK3CD 3361/4885PIK3CB 3446/4885

“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.