SCHEMBL3407918

SCHEMBL3407918

CC(C)(C)OC(=O)N1CCN(CCNc2nc(Cl)nc(N3CCOCC3)c2[N+](=O)[O-])CC1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 3/20 0.41
TLR8 Q9NR97 1/20 0.41
KCNH2 Q12809 1/20 0.39
ALDH1A1 P00352 1/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.39
KMT5A Q9NQR1 1/20 0.38
USP2 O75604 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
PIK3CD O00329 4/20 0.37
MTOR P42345 3/20 0.36
PIK3CA P42336 1/20 0.36
PIK3CG P48736 1/20 0.36
ATR Q13535 1/20 0.36
AURKB Q96GD4 1/20 0.36
GAA P10253 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
THRB P10828 1/20 0.36

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
SCHEMBL3403172 0.86 TLR8 (0.47) ACKR3TLR8KCNH2KMT5AUSP2
SCHEMBL3399369 0.84 PIK3CA (0.38) KCNH2ALDH1A1LMNAMAPTUSP2
SCHEMBL2811944 0.83 PIK3CA (0.44) KCNH2ALDH1A1LMNAMAPTUSP2
SCHEMBL3403186 0.82 ALDH1A1 (0.39) KCNH2ALDH1A1LMNAMAPTUSP2
SCHEMBL1693887 0.81 ALDH1A1 (0.44) KCNH2ALDH1A1LMNAMAPTUSP2
SCHEMBL3403998 0.77 ALDH1A1 (0.44) ALDH1A1LMNAMAPTSMN1; SMN2PIK3CD
SCHEMBL3404172 0.77 MAPT (0.48) ALDH1A1LMNAMAPTL3MBTL1
SCHEMBL3399391 0.75 ALDH1A1 (0.47) ALDH1A1LMNAMAPTSMN1; SMN2
SCHEMBL28768664 0.75 MAPT (0.50) KCNH2ALDH1A1LMNAMAPTSMN1; SMN2
SCHEMBL29673158 0.75 MAPT (0.50) KCNH2ALDH1A1LMNAMAPTSMN1; 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 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 ACKR3 2289/4885TLR8 3862/4885KCNH2 2757/4885

“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.