SCHEMBL928563

SCHEMBL928563

COC(OC)[C@@]1(C)C=Cc2cc([N+](=O)[O-])ccc2O1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA9 Q16790 2/20 0.44
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
TLR3 O15455 2/20 0.43
HIF1A Q16665 4/20 0.43
EPAS1 Q99814 4/20 0.43
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
GFER P55789 1/20 0.42
HTT P42858 2/20 0.39
MAPT P10636 1/20 0.39
TDP1 Q9NUW8 3/20 0.38
TLR9 Q9NR96 1/20 0.36
TLR8 Q9NR97 1/20 0.36
CYP3A4 P08684 2/20 0.36
ALDH1A1 P00352 2/20 0.36
SNCA P37840 1/20 0.35
TSHR P16473 2/20 0.35
LMNA P02545 1/20 0.35
SMN1; SMN2 Q16637 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
SCHEMBL3258594 1.00 CA9 (0.44) CA9CA12CA1TLR3HIF1A
SCHEMBL9205782 1.00 CA9 (0.44) CA9CA12CA1TLR3HIF1A
SCHEMBL6983380 0.86 TLR3 (0.46) CA9CA12CA1TLR3HIF1A
SCHEMBL21257372 0.79 PTGS1 (0.37) CA9CA12CA1HIF1AEPAS1
SCHEMBL3193294 0.79 TLR3 (0.59) CA9CA12CA1TLR3HIF1A
SCHEMBL6987818 0.76 TLR3 (0.46) CA9CA12CA1TLR3HIF1A
SCHEMBL8535288 0.76 TLR3 (0.46) CA9CA12CA1TLR3HIF1A
SCHEMBL9208134 0.75 HIF1A (0.43) CA9CA12CA1HIF1AEPAS1
SCHEMBL9206139 0.75 CA12 (0.40) CA9CA12SNCAPTGS1PTGS2
SCHEMBL6986044 0.74 CA2 (0.40) CA9CA12HIF1AEPAS1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110070310-A1 TOPICAL OPHTHALMIC PHARMACEUTICAL FORMULATION OF (2S,3S,4R)-N''-CYANO-N-(6-AMINO-3,4-DIHYDRO-3-HYDROXY-2-METHYL-2-DIMETHOXYMETHYL-2H-BENZOPYRAN-4-YL)-N'-BENZYLGUANIDINE MESH THERAPEUTICS, LLC (US) 2011-03-24 US disclosed
US-20110020453-A1 Topical Formulations Comprising Ion Channel Modulators MESH THERAPEUTICS, LLC 2011-01-27 US disclosed
WO-2010091362-A2 TOPICAL FORMULATIONS COMPRISING ION CHANNEL MODULATORS MESH THERAPEUTICS, LLC (US) 2010-08-12 WO disclosed
CN-100503602-C Benzopyran derivatives substituted with secondary amines including tetrazole, method for the preparation thereof and pharmaceutical compositions containing them DONGBU HANNONG CHEMICAL CO LTD (KR) 2009-06-24 CN disclosed
US-7414068-B2 Benzopyran derivatives substituted with secondary amines including tetrazole, method for the preparation thereof and pharmaceutical compositions containing them DONGBU HANNONG CHEMICAL CO., LTD. (KR) 2008-08-19 US disclosed
EP-1330454-A4 BENZOPYRANYL HETEROCYCLE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DONGBU HANNONG CHEMICAL CO LTD (KR) 2008-03-19 EP disclosed
US-20060035948-A1 Benzopyran derivatives substituted with secondary amines including tetrazole, method for the preparation thereof and pharmaceutical compositions containing them DONGBU HANNONG CHEMICAL CO., LTD. (KR) 2006-02-16 US disclosed
CN-1646524-A Benzopyran derivatives substituted with secondary amines including tetrazole, method for the preparation thereof and pharmaceutical compositions containing them DONGBU HANNONG CHEMICAL CO LTD (KR) 2005-07-27 CN disclosed
EP-1228058-B1 BENZOPYRANYL GUANIDINE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DONGBU HANNONG CHEMICAL CO LTD (KR) 2003-12-10 EP disclosed
EP-1330454-A1 BENZOPYRANYL HETEROCYCLE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Dongbu Hannong Chemical Co., Ltd. (KR) 2003-07-30 EP disclosed
EP-1228058-A4 BENZOPYRANYL GUANIDINE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DONGBU HANNONG CHEMICAL CO LTD (KR) 2003-02-12 EP disclosed
EP-1228058-A1 BENZOPYRANYL GUANIDINE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Dongbu Hannong Chemical Co., Ltd. (KR) 2002-08-07 EP disclosed
WO-2002030925-A1 BENZOPYRANYL HETEROCYCLE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM DONGBU HANNONG CHEMICAL CO., LTD (KR) 2002-04-18 WO disclosed
US-6323238-B1 CARDIOVASCULAR DISORDERS, NERVOUS SYSTEM DISORDERS DONGBU HANNONG CHEMICAL CO., LTD. (KR) 2001-11-27 US disclosed
WO-2001029023-A1 BENZOPYRANYL GUANIDINE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2001-04-26 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 (3 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-20110020453-A1 Topical Formulations Comprising Ion Channel Modulators CACNA1E, CACNA1D, TRPV1 CA9 4237/4885CA12 4834/4885CA1 4378/4885
US-20110070310-A1 TOPICAL OPHTHALMIC PHARMACEUTICAL FORMULATION OF (2S,3S,4R)-N''-CYANO-N-(6-AMINO-3,4-DIHYDRO-3-HYDROXY-2-METHYL-2-DIMETHOXYMETHYL-2H-BENZOPYRAN-4-YL)-N'-BENZYLGUANIDINE QDPR, ACMSD, BPGM CA9 170/4885CA12 1477/4885CA1 3340/4885
US-20060035948-A1 Benzopyran derivatives substituted with secondary amines including tetrazole, method for the preparation thereof and pharmaceutical compositions containing them TH, TNNI3, NOS3 CA9 439/4885CA12 3247/4885CA1 1166/4885

“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.