SCHEMBL2813561

SCHEMBL2813561

Cc1ccsc1NC=C(C=O)[N+](=O)[O-]

nearest known ligand 0.34

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.34
RAB9A P51151 6/20 0.34
KMT2A Q03164 3/20 0.34
KDM4E B2RXH2 1/20 0.34
GAA P10253 1/20 0.34
NPC1 O15118 4/20 0.34
SMN1; SMN2 Q16637 3/20 0.34
MEN1 O00255 1/20 0.33
HPGD P15428 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.32
LMNA P02545 1/20 0.32
ALDH1A1 P00352 2/20 0.31

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
SCHEMBL3560704 0.71
SCHEMBL12426372 0.68 SMN1; SMN2 (0.54) MAPTRAB9AKMT2AKDM4EGAA
SCHEMBL30189977 0.66 MAPT (0.44) MAPTRAB9AKMT2AKDM4EGAA
SCHEMBL5049650 0.64 PKM (0.45) MAPTRAB9AKMT2AKDM4EGAA
SCHEMBL2812134 0.62 KMT2A (0.50) MAPTRAB9AKMT2AKDM4ENPC1
SCHEMBL2813557 0.62 MAPT (0.45) MAPTRAB9AKMT2AKDM4EGAA
SCHEMBL2813556 0.62 MAPT (0.45) MAPTRAB9AKMT2AKDM4EGAA
SCHEMBL10327789 0.62 KMT2A (0.50) MAPTRAB9AKMT2AKDM4ENPC1
SCHEMBL8710657 0.61 MAPT (0.59) MAPTRAB9AKMT2AKDM4EGAA
SCHEMBL6857304 0.61 PTPN2 (0.48) MAPTRAB9AKMT2AKDM4EGAA

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
US-8217035-B2 Pyrimidine derivatives used as PI-3-kinase inhibitors NOVARTIS AG (CH) 2012-07-10 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-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 MAPT 3115/4885RAB9A 1975/4885KMT2A 2616/4885
US-20120225859-A1 PYRIMIDINE DERIVATIVES USED AS PI-3 KINASE INHIBITORS PIK3CA, PI4KA, PI4KB MAPT 2907/4885RAB9A 1884/4885KMT2A 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.