SCHEMBL628013

SCHEMBL628013

O=[N+]([O-])c1ccc(-c2nc(Cl)cc(N3CC4CCC(C3)O4)n2)cc1

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
MTOR P42345 4/20 0.41
MAPT P10636 2/20 0.39
ALDH1A1 P00352 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2C9 P11712 1/20 0.39
HRH4 Q9H3N8 1/20 0.37
CASP3 P42574 1/20 0.37
PIK3CA P42336 3/20 0.36
NPC1 O15118 2/20 0.35
RAB9A P51151 2/20 0.35
TNFSF10 P50591 1/20 0.35
XBP1 P17861 1/20 0.35
HTT P42858 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
CASP1 P29466 1/20 0.35
CASP4 P49662 1/20 0.35
CASP5 P51878 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
SCHEMBL627866 0.92 MEN1 (0.54) MEN1KMT2AMTORMAPTALDH1A1
SCHEMBL3715528 0.88 KMT2A (0.51) MEN1KMT2AMTORMAPTHRH4
SCHEMBL7869710 0.86 KMT2A (0.49) MEN1KMT2AMTORMAPTALDH1A1
SCHEMBL628412 0.82 MTOR (0.52) MTORMAPTCYP1A2PIK3CAHTT
SCHEMBL629777 0.82 HRH4 (0.47) MEN1KMT2AMAPTALDH1A1HRH4
SCHEMBL17527868 0.81 MTOR (0.42) MTORPIK3CA
SCHEMBL628391 0.81 KMT2A (0.47) MEN1KMT2AMTORMAPTHRH4
SCHEMBL3721494 0.80 KMT2A (0.74) MEN1KMT2AMAPTALDH1A1CYP1A2
SCHEMBL629664 0.78 MAP3K12 (0.47) MEN1KMT2AMTORMAPTHRH4
SCHEMBL629287 0.77 MEN1 (0.51) MEN1KMT2AMAPTALDH1A1CYP1A2

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 MEN1 2335/4885KMT2A 2762/4885MTOR 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.