SCHEMBL3401385

SCHEMBL3401385

O=[N+]([O-])c1c(NCC(F)(F)F)nc(Cl)nc1N1CCOCC1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.42
MAPT P10636 9/20 0.40
MAPK1 P28482 5/20 0.39
NPSR1 Q6W5P4 2/20 0.39
KMT2A Q03164 3/20 0.39
MEN1 O00255 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
CYP1A2 P05177 2/20 0.38
CYP2C9 P11712 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C19 P33261 1/20 0.38
MGMT P16455 2/20 0.38
JAK2 O60674 1/20 0.38
ABL1 P00519 1/20 0.38
INSR P06213 1/20 0.38
LCK P06239 1/20 0.38
FYN P06241 1/20 0.38
RET P07949 1/20 0.38
MST1 P26927 1/20 0.38
TTK P33981 1/20 0.38

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
SCHEMBL3399391 0.85 ALDH1A1 (0.47) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL3425360 0.82 ALDH1A1 (0.42) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL3406926 0.80 CTSK (0.53) MAPTMAPK1KMT2AMEN1SMN1; SMN2
SCHEMBL3402065 0.79 ALDH1A1 (0.42) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL3403998 0.78 ALDH1A1 (0.44) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL3404172 0.78 MAPT (0.48) ALDH1A1MAPTMAPK1LMNAHTT
SCHEMBL3402400 0.78 ALDH1A1 (0.50) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL1694107 0.77 PDE4A (0.52) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL932547 0.76 ALDH1A1 (0.52) ALDH1A1MAPTMAPK1NPSR1KMT2A
SCHEMBL3405186 0.75 KMT2A (0.41) ALDH1A1MAPTMAPK1NPSR1KMT2A

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 ALDH1A1 3181/4885MAPT 2266/4885MAPK1 80/4885

“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.