SCHEMBL6889566

SCHEMBL6889566

O=[N+]([O-])c1ccc(-c2nc(N3CCOCC3)c3nc(C4(O)CCC4)n(C4CCCCO4)c3n2)cc1

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
PIK3CA P42336 11/20 0.40
HDAC1 Q13547 4/20 0.39
MTOR P42345 10/20 0.37
PIK3CG P48736 8/20 0.37
ALDH1A1 P00352 1/20 0.36
MAPK1 P28482 1/20 0.36
POLB P06746 1/20 0.36
MAPT P10636 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36
PIK3CD O00329 1/20 0.35
PIK3CB P42338 1/20 0.35
RPTOR Q8N122 1/20 0.35
MLST8 Q9BVC4 1/20 0.35
ABCG2 Q9UNQ0 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
SCHEMBL6889018 0.78 YTHDC1 (0.35) PIK3CAHDAC1
SCHEMBL6889089 0.74 KMT2A (0.46) MEN1KMT2APIK3CAMTORPIK3CG
SCHEMBL9937767 0.71 PIK3CA (0.43) PIK3CAHDAC1
SCHEMBL6899031 0.68 PDE10A (0.41) MEN1KMT2APIK3CAHDAC1ALDH1A1
SCHEMBL4996765 0.66 MTOR (0.61) PIK3CAMTORPIK3CGRPTORMLST8
SCHEMBL18050664 0.65 YTHDC1 (0.39)
SCHEMBL3989427 0.65 MTOR (0.52) PIK3CAMTORPIK3CGRPTORMLST8
SCHEMBL4988909 0.65 MTOR (0.64) PIK3CAHDAC1MTORPIK3CGRPTOR
SCHEMBL4993573 0.65 MTOR (0.66) PIK3CAMTORPIK3CGRPTORMLST8
SCHEMBL3428690 0.65 PIK3CA (0.81) PIK3CAMTORPIK3CGPIK3CDPIK3CB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288381-B2 N-9 substituted purine compounds, compositions and methods of use GENENTECH, INC. (US) 2012-10-16 US disclosed
US-20110086841-A1 N-9 SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE GENENTECH, INC. (US) 2011-04-14 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-20110086841-A1 N-9 SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE ADORA3, ADORA2A, ADORA2B MEN1 1776/4885KMT2A 3059/4885PIK3CA 1026/4885

“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.