SCHEMBL3399369

SCHEMBL3399369

CC(C)(C)OC(=O)N1CC(CNc2nc(Cl)nc(N3CCOCC3)c2[N+](=O)[O-])C1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 6/20 0.38
PIK3R1 P27986 3/20 0.38
MTOR P42345 6/20 0.37
PIK3CG P48736 2/20 0.37
ATR Q13535 2/20 0.37
AURKB Q96GD4 1/20 0.37
MERTK Q12866 1/20 0.37
KCNH2 Q12809 1/20 0.36
USP2 O75604 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
IDO1 P14902 1/20 0.36
ALDH1A1 P00352 3/20 0.36
MAPT P10636 2/20 0.36
LMNA P02545 1/20 0.36
NAMPT P43490 1/20 0.36
MAPK1 P28482 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
AKT1 P31749 1/20 0.35
NR1D1 P20393 1/20 0.35

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
SCHEMBL3403186 0.87 ALDH1A1 (0.39) PIK3CAPIK3R1MTORPIK3CGATR
SCHEMBL3403836 0.86 PIK3CA (0.41) PIK3CAPIK3R1MTORPIK3CGATR
SCHEMBL3407918 0.84 ACKR3 (0.41) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL2811944 0.82 PIK3CA (0.44) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL1693887 0.80 ALDH1A1 (0.44) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL1409343 0.77 KMT2A (0.44) PIK3CAPIK3R1MTORUSP2SMN1; SMN2
SCHEMBL3399391 0.76 ALDH1A1 (0.47) SMN1; SMN2ALDH1A1MAPTLMNAMAPK1
SCHEMBL3403998 0.74 ALDH1A1 (0.44) PIK3CAPIK3CGSMN1; SMN2ALDH1A1MAPT
SCHEMBL3403790 0.73 PIK3CA (0.43) PIK3CAPIK3R1MTORPIK3CGATR
SCHEMBL3401385 0.73 ALDH1A1 (0.42) SMN1; SMN2ALDH1A1MAPTLMNAMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2252296-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES Wyeth LLC (US) 2010-11-24 EP disclosed
WO-2009091788-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH (US) 2009-07-23 WO disclosed
US-20090181963-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS mTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH (US) 2009-07-16 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-20090181963-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS mTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES MTOR, PIK3CA, PIK3CD PIK3CA 2/4885PIK3R1 24/4885MTOR 1/4885

“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.