SCHEMBL86852

SCHEMBL86852

O=[N+]([O-])c1ccc(/C(O)=C/C2=Nc3ccccc3C3=NCCN23)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.40
MAPT P10636 3/20 0.40
HTT P42858 2/20 0.38
PIK3CB P42338 1/20 0.38
PIK3CG P48736 1/20 0.38
CES2 O00748 1/20 0.36
CES1 P23141 1/20 0.36
TDP1 Q9NUW8 2/20 0.36
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
LMNA P02545 3/20 0.35
THRB P10828 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
DNMT1 P26358 1/20 0.35
RAD52 P43351 1/20 0.35
UHRF1 Q96T88 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
PKM P14618 1/20 0.35
MYH2 Q9UKX2 1/20 0.35
ABCG2 Q9UNQ0 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
SCHEMBL86914 0.89 RXFP1 (0.41) ALDH1A1MAPTHTTPIK3CBPIK3CG
SCHEMBL87182 0.88 MAPT (0.40) ALDH1A1MAPTHTTPIK3CBPIK3CG
SCHEMBL86484 0.86 PIK3CB (0.44) PIK3CBPIK3CGDNMT1RAD52UHRF1
SCHEMBL86488 0.83 PIK3CB (0.35) ALDH1A1MAPTHTTPIK3CBPIK3CG
SCHEMBL86735 0.82 PTAFR (0.43) PIK3CBPIK3CGNPC1RAB9ADNMT1
SCHEMBL86919 0.81 HDAC4 (0.38) PIK3CBPIK3CGDNMT1RAD52UHRF1
SCHEMBL86918 0.81 PTAFR (0.47) ALDH1A1MAPTPIK3CBPIK3CGDNMT1
SCHEMBL87183 0.79 ALDH1A1 (0.43) ALDH1A1MAPTHTTRAB9ALMNA
SCHEMBL87149 0.79 ALDH1A1 (0.40) ALDH1A1MAPTHTTPIK3CBPIK3CG
SCHEMBL86877 0.79 CYP2D6 (0.46) ALDH1A1MAPTNPC1RAB9ALMNA

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 ALDH1A1 4300/4885MAPT 2333/4885HTT 2034/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 ALDH1A1 798/4885MAPT 3803/4885HTT 3020/4885

“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.