SCHEMBL86877

SCHEMBL86877

O=C(NC1=Nc2ccccc2C2=NCCN12)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 1/20 0.46
CYP2C9 P11712 1/20 0.46
ABCG2 Q9UNQ0 3/20 0.45
NPC1 O15118 3/20 0.44
MEN1 O00255 2/20 0.43
RAB9A P51151 2/20 0.43
KMT2A Q03164 2/20 0.43
MITF O75030 1/20 0.43
POLB P06746 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.41
LMNA P02545 1/20 0.41
GAA P10253 1/20 0.41
HPGD P15428 1/20 0.41
ALOX12 P18054 1/20 0.41
CCR6 P51684 1/20 0.41
KCNH2 Q12809 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
MAPT P10636 4/20 0.41
ALDH1A1 P00352 2/20 0.41
CYP11B1 P15538 1/20 0.41

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
SCHEMBL86842 0.85 MEN1 (0.39) ABCG2NPC1MEN1RAB9AKMT2A
SCHEMBL87360 0.84 TDP1 (0.44) NPC1MEN1RAB9AKMT2APOLB
SCHEMBL86942 0.84 NPC1 (0.44) CYP2D6CYP2C9NPC1MEN1RAB9A
SCHEMBL87099 0.84 PTAFR (0.44) ABCG2NPC1MEN1RAB9AKMT2A
SCHEMBL87019 0.83 HTT (0.43) ABCG2NPC1MEN1RAB9AKMT2A
SCHEMBL86999 0.83 CA1 (0.47) MEN1KMT2APOLBMAPTALDH1A1
SCHEMBL86997 0.83 GAA (0.42) NPC1RAB9AKMT2ASMN1; SMN2LMNA
SCHEMBL87126 0.83 KCNK3 (0.43) NPC1MEN1RAB9AKMT2APOLB
SCHEMBL86725 0.83 MEN1 (0.41) NPC1MEN1RAB9AKMT2ASMN1; SMN2
SCHEMBL86952 0.82 ABCG2 (0.41) ABCG2NPC1MEN1RAB9AKMT2A

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 CYP2D6 3581/4885CYP2C9 2177/4885ABCG2 2524/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 CYP2D6 291/4885CYP2C9 616/4885ABCG2 44/4885

“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.