SCHEMBL628832

SCHEMBL628832

Nc1ccc(-c2cc(N3CC4CCC(C3)O4)nc(-c3ccc(N)cc3)n2)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTOR P42345 9/20 0.54
MAP3K12 Q12852 1/20 0.50
PIK3CA P42336 8/20 0.46
MAPT P10636 3/20 0.45
HPGD P15428 3/20 0.45
MEN1 O00255 2/20 0.45
ALDH1A1 P00352 2/20 0.45
KMT2A Q03164 2/20 0.45
HRH4 Q9H3N8 1/20 0.45
TSHR P16473 1/20 0.44
MAPK1 P28482 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
HSD17B10 Q99714 1/20 0.44
KDM4E B2RXH2 1/20 0.40
LMNA P02545 1/20 0.40
GLA P06280 1/20 0.40
PIK3R1 P27986 3/20 0.40
RICTOR Q6R327 2/20 0.36
RPTOR Q8N122 2/20 0.36
MAPKAP1 Q9BPZ7 2/20 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
SCHEMBL628064 0.95 MAPT (0.55) MTORMAP3K12PIK3CAMAPTHPGD
SCHEMBL628146 0.93 MTOR (0.57) MTORMAP3K12PIK3CAMAPTHPGD
SCHEMBL628521 0.88 MAP3K12 (0.57) MTORMAP3K12PIK3CAHRH4
SCHEMBL628430 0.87 MTOR (0.50) MTORMAP3K12PIK3CAALDH1A1MAPK1
SCHEMBL9604990 0.87 MTOR (0.52) MTORMAP3K12PIK3CAMAPTHPGD
SCHEMBL628412 0.87 MTOR (0.52) MTORMAP3K12PIK3CAMAPTNPSR1
SCHEMBL621415 0.87 MAP3K12 (0.48) MTORMAP3K12PIK3CAMAPTHPGD
SCHEMBL3715528 0.81 KMT2A (0.51) MTORMAP3K12PIK3CAMAPTHPGD
SCHEMBL628460 0.81 MTOR (0.51) MTORMAP3K12PIK3CAALDH1A1HSD17B10
SCHEMBL629971 0.81 MTOR (0.47) MTORMAP3K12PIK3CAMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2419432-B9 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH LLC (US) 2016-02-17 EP disclosed
US-8835429-B2 Pyrimidine compounds, their use as mTOR kinase and Pl3 kinase inhibitors, and their syntheses WYETH LLC (US) 2014-09-16 US disclosed
US-8835429-B2 Pyrimidine compounds, their use as mTOR kinase and Pl3 kinase inhibitors, and their syntheses WYETH LLC (US) 2014-09-16 US disclosed
US-8835429-B2 Pyrimidine compounds, their use as mTOR kinase and Pl3 kinase inhibitors, and their syntheses WYETH LLC (US) 2014-09-16 US disclosed
EP-2419432-B1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH LLC (US) 2013-11-20 EP disclosed
US-20120134959-A1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH LLC (US) 2012-05-31 US disclosed
US-20120134959-A1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH LLC (US) 2012-05-31 US disclosed
US-20120134959-A1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH LLC (US) 2012-05-31 US disclosed
EP-2419432-A1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES Wyeth LLC (US) 2012-02-22 EP disclosed
WO-2010120998-A1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH LLC (US) 2010-10-21 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 (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-20120134959-A1 PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES MTOR, PIK3CA, PIK3CD MTOR 1/4885MAP3K12 85/4885PIK3CA 2/4885

“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.