SCHEMBL2812864

SCHEMBL2812864

COc1cc([N+](=O)[O-])ccc1OC1CCN(C(=O)O)CC1

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
KMT2A Q03164 4/20 0.48
HTT P42858 2/20 0.47
PKM P14618 2/20 0.47
ALDH1A1 P00352 4/20 0.47
GLA P06280 1/20 0.45
TTR P02766 1/20 0.45
PDE4A P27815 1/20 0.44
PDE4B Q07343 1/20 0.44
PDE4C Q08493 1/20 0.44
PDE4D Q08499 1/20 0.44
MEN1 O00255 2/20 0.44
MAPT P10636 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
CYP19A1 P11511 1/20 0.44
TDP1 Q9NUW8 1/20 0.44

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
SCHEMBL15514870 0.93 NPSR1 (0.48) NPSR1L3MBTL1KMT2AHTTPKM
SCHEMBL2814379 0.85 PDE4B (0.63) ALDH1A1PDE4APDE4BPDE4CPDE4D
SCHEMBL13210805 0.85 PDE4B (0.54) NPSR1L3MBTL1KMT2AALDH1A1PDE4A
SCHEMBL5254187 0.85 HTT (0.49) NPSR1L3MBTL1KMT2AHTTPKM
SCHEMBL1867617 0.84 UTS2R (0.43) NPSR1L3MBTL1KMT2AHTTALDH1A1
SCHEMBL4975434 0.82 PDE4B (0.52) KMT2AALDH1A1PDE4APDE4BPDE4C
SCHEMBL15540405 0.82 CYP19A1 (0.57) NPSR1L3MBTL1KMT2AHTTPKM
SCHEMBL2813011 0.82 SMN1; SMN2 (0.46) KMT2AHTTALDH1A1MEN1MAPT
SCHEMBL4192877 0.82 PDE4B (0.56) NPSR1L3MBTL1KMT2AALDH1A1PDE4A
SCHEMBL15508864 0.82 PDE4B (0.56) NPSR1L3MBTL1KMT2AALDH1A1PDE4A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8563549-B2 Pyrimidine derivatives used as PI-3 kinase inhibitors NOVARTIS AG (CH) 2013-10-22 US disclosed
EP-2261223-B1 Pyrimidine derivatives used as pi-3 kinase inhibitors NOVARTIS AG (CH) 2013-06-12 EP disclosed
US-20120225859-A1 PYRIMIDINE DERIVATIVES USED AS PI-3 KINASE INHIBITORS NOVARTIS AG (CH) 2012-09-06 US disclosed
EP-2261223-A1 Pyrimidine derivatives used as pi-3 kinase inhibitors Novartis AG (CH) 2010-12-15 EP disclosed
US-20100249126-A1 PYRIMIDINE DERIVATIVES USED AS PI-3-KINASE INHIBITORS NOVARTIS VACCINES AND DIAGNOSTICS INC. (US) 2010-09-30 US disclosed
EP-1984350-B1 PYRIMIDINE DERIVATIVES USED AS PI-3 KINASE INHIBITORS NOVARTIS AG (CH) 2010-08-18 EP disclosed
EP-1984350-A1 PYRIMIDINE DERIVATIVES USED AS PI-3 KINASE INHIBITORS Novartis AG (CH) 2008-10-29 EP disclosed
WO-2007084786-A1 PYRIMIDINE DERIVATIVES USED AS PI-3 KINASE INHIBITORS NOVARTIS AG (CH) 2007-07-26 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 (2 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-20100249126-A1 PYRIMIDINE DERIVATIVES USED AS PI-3-KINASE INHIBITORS PIK3CA, PI4KA, PI4KB NPSR1 4797/4885L3MBTL1 3177/4885KMT2A 2616/4885
US-20120225859-A1 PYRIMIDINE DERIVATIVES USED AS PI-3 KINASE INHIBITORS PIK3CA, PI4KA, PI4KB NPSR1 4819/4885L3MBTL1 3402/4885KMT2A 2718/4885

“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.