SCHEMBL86997

SCHEMBL86997

O=C(NC1=Nc2ccccc2C2=NCCN12)c1csc([N+](=O)[O-])c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.42
MCHR1 Q99705 1/20 0.37
KMT2A Q03164 1/20 0.37
MAPT P10636 6/20 0.35
NPSR1 Q6W5P4 3/20 0.35
MAPK1 P28482 1/20 0.34
NPC1 O15118 2/20 0.33
RAB9A P51151 2/20 0.33
PTAFR P25105 1/20 0.33
PIK3CB P42338 1/20 0.33
PIK3CG P48736 1/20 0.33
PAX8 Q06710 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
DNMT1 P26358 1/20 0.32
RAD52 P43351 1/20 0.32
UHRF1 Q96T88 1/20 0.32
LMNA P02545 1/20 0.32
ALDH1A1 P00352 1/20 0.32
TP53 P04637 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL86877 0.83 CYP2D6 (0.46) GAAKMT2AMAPTNPC1RAB9A
SCHEMBL86957 0.82 MAPT (0.50) GAAKMT2AMAPTNPC1RAB9A
SCHEMBL86888 0.82 MITF (0.48) KMT2AMAPTNPC1RAB9APAX8
SCHEMBL86940 0.82 ALDH1A1 (0.38) GAAKMT2AMAPTMAPK1NPC1
SCHEMBL86696 0.81 ALDH1A1 (0.47) GAAKMT2AMAPTNPC1RAB9A
SCHEMBL86871 0.80 PIK3CB (0.46) GAAKMT2AMAPTNPSR1MAPK1
SCHEMBL87313 0.79 EPHX2 (0.44) PTAFRPIK3CBPIK3CGDNMT1RAD52
SCHEMBL86990 0.77 NPC1 (0.39) GAAKMT2ANPC1RAB9APTAFR
SCHEMBL86842 0.77 MEN1 (0.39) KMT2AMAPTNPC1RAB9APTAFR
SCHEMBL86840 0.77 SMN1; SMN2 (0.41) KMT2AMAPTNPSR1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-07-18 US disclosed
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-07-18 US disclosed
US-8129386-B2 Fused azole-pyrimidine derivatives BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-03-06 US disclosed
US-8129386-B2 Fused azole-pyrimidine derivatives BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-03-06 US disclosed
EP-2042504-B1 Fused azole-pyrimidine derivatives BAYER SCHERING PHARMA AG (DE) 2011-06-01 EP disclosed
US-20090270388-A1 FUSED AZOLE-PYRIMIDINE DERIVATIVES BAYER PHARMACEUTICALS CORPORATION (US) 2009-10-29 US disclosed
US-20090270388-A1 FUSED AZOLE-PYRIMIDINE DERIVATIVES BAYER PHARMACEUTICALS CORPORATION (US) 2009-10-29 US disclosed
EP-2042504-A1 Fused azole-pyrimidine derivatives Bayer HealthCare AG (DE) 2009-04-01 EP disclosed
US-7511041-B2 Fused azole-pyrimidine derivatives BAYER PHARMACEUTICALS CORPORATION (US) 2009-03-31 US disclosed
US-7511041-B2 Fused azole-pyrimidine derivatives BAYER PHARMACEUTICALS CORPORATION (US) 2009-03-31 US disclosed
EP-1549652-B1 FUSED AZOLE-PYRIMIDINE DERIVATIVES BAYER HEALTHCARE AG (DE) 2008-10-22 EP 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-20090270388-A1 FUSED AZOLE-PYRIMIDINE DERIVATIVES PIK3CA, PIK3CD, PIK3R5 GAA 1455/4885MCHR1 4208/4885KMT2A 4598/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 GAA 2583/4885MCHR1 2596/4885KMT2A 1309/4885

“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.