SCHEMBL5328882

SCHEMBL5328882

O=C(Cn1cc(-c2ccccc2)nn1)OCc1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.59
CYP2C9 P11712 1/20 0.59
CYP2C19 P33261 1/20 0.59
CYP19A1 P11511 1/20 0.56
MEN1 O00255 3/20 0.52
KMT2A Q03164 3/20 0.52
CASP3 P42574 1/20 0.52
SENP8 Q96LD8 1/20 0.52
SENP7 Q9BQF6 1/20 0.52
SENP6 Q9GZR1 1/20 0.52
SRC P12931 2/20 0.51
HDAC3 O15379 7/20 0.47
HDAC4 P56524 7/20 0.47
HDAC1 Q13547 7/20 0.47
HDAC7 Q8WUI4 7/20 0.47
HDAC2 Q92769 7/20 0.47
HDAC10 Q969S8 7/20 0.47
HDAC11 Q96DB2 7/20 0.47
HDAC8 Q9BY41 7/20 0.47
HDAC6 Q9UBN7 7/20 0.47

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
SCHEMBL28397299 0.85 SRC (0.59) CYP19A1MEN1KMT2ACASP3SENP8
SCHEMBL23038402 0.83 CYP1A2 (0.51) CYP1A2CYP2C9CYP2C19CYP19A1SRC
SCHEMBL20046983 0.82 CYP1A2 (0.53) CYP1A2CYP2C9CYP2C19NPC1RAB9A
SCHEMBL22959003 0.82 SRC (0.58) CYP19A1MEN1KMT2ACASP3SENP8
SCHEMBL13307575 0.81 POLB (0.53) CYP19A1MEN1KMT2ACASP3SENP8
SCHEMBL23047930 0.79 CYP1A2 (0.50) CYP1A2CYP2C9CYP2C19CYP19A1KMT2A
SCHEMBL28330048 0.79 CYP19A1 (0.60) CYP19A1MEN1KMT2ACASP3SENP8
SCHEMBL23048071 0.78 CYP1A2 (0.49) CYP1A2CYP2C9CYP2C19CYP19A1SRC
SCHEMBL23038547 0.77 CYP1A2 (0.46) CYP1A2CYP2C9CYP2C19SRCNPC1
SCHEMBL30556704 0.77 SRC (0.58) CYP19A1MEN1KMT2ACASP3SENP8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1507769-B2 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES SCRIPPS RESEARCH INST (US) 2017-10-11 EP disclosed
US-20160214946-A1 CATALYSED LIGATION OF AZIDES AND ACETYLENES THE SCRIPPS RESEARCH INSTITUTE (US) 2016-07-28 US disclosed
US-9302997-B2 Copper-catalysed ligation of azides and acetylenes THE SCRIPPS RESEARCH INSTITUTE (US) 2016-04-05 US disclosed
EP-2226316-B1 Copper-catalysed ligation of azides and acetylenes SCRIPPS RESEARCH INST (US) 2016-01-13 EP disclosed
US-20150232432-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES THE SCRIPPS RESEARCH INSTITUTE (US) 2015-08-20 US disclosed
US-9040716-B2 Copper-catalysed ligation of azides and acetylenes THE SCRIPPS RESEARCH INSTITUTE (US) 2015-05-26 US disclosed
US-20150031895-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES THE SCRIPPS RESEARCH INSTITUTE (US) 2015-01-29 US disclosed
US-8877939-B2 Copper-catalysed ligation of azides and acetylenes THE SCRIPPS RESEARCH INSTITUTE (US) 2014-11-04 US disclosed
US-20140066632-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES THE SCRIPPS RESEARCH INSTITUTE (US) 2014-03-06 US disclosed
US-8580970-B2 Copper-catalysed ligation of azides and acetylenes THE SCRIPPS RESEARCH INSTITUTE (US) 2013-11-12 US disclosed
US-20120165542-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES THE SCRIPPS RESEARCH INSTITUTE (US) 2012-06-28 US disclosed
US-8129542-B2 Copper-catalysed ligation of azides and acetylenes THE SCRIPPS RESEARCH INSTITUTE (US) 2012-03-06 US disclosed
US-20110105764-A1 Copper-catalysed ligation of azides and acetylenes THE SCRIPPS RESEARCH INSTITUTE (US) 2011-05-05 US disclosed
EP-2226316-A1 Copper-catalysed ligation of azides and acetylenes The Scripps Research Institute (US) 2010-09-08 EP disclosed
US-7763736-B2 Contacting an organic azide and a terminal alkyne with a source of reactive Cu(I) ion for a time sufficient to form by cycloaddition a 1,4-disubstituted 1,2,3-triazole; high yields and high purity THE SCRIPPS RESEARCH INSTITUTE (US) 2010-07-27 US disclosed
US-20080214831-A1 Contacting an organic azide and a terminal alkyne with a source of reactive Cu(I) ion for a time sufficient to form by cycloaddition a 1,4-disubstituted 1,2,3-triazole; high yields and high purity THE SCRIPPS RESEARCH INSTITUTE 2008-09-04 US disclosed
US-7375234-B2 regiospecifically ligates azides and terminal acetylenes to give only 1,4-disubstituted [1,2,3]-triazoles; stepwise Huisgen cycloaddition process catalyzed by copper THE SCRIPPS RESEARCH INSTITUTE (US) 2008-05-20 US disclosed
WO-2007001335-A2 RAMOPLANIN DERIVATIVES POSSESSING ANTIBACTERIAL ACTIVITY VICURON PHARMACEUTICALS INC. (US) 2007-01-04 WO disclosed
US-20060211603-A1 Ramoplanin derivatives possessing antibacterial activity VICURON PHARMACEUTICALS INC. (US) 2006-09-21 US 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 (8 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-20150232432-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES SOD1, AOC3, AOC2 CYP1A2 355/4885CYP2C9 1049/4885CYP2C19 702/4885
US-20080214831-A1 Contacting an organic azide and a terminal alkyne with a source of reactive Cu(I) ion for a time sufficient to form by cycloaddition a 1,4-disubstituted 1,2,3-triazole; high yields and high purity AOC3, AOC2, ADH1C CYP1A2 463/4885CYP2C9 1346/4885CYP2C19 1123/4885
US-20120165542-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES AOC3, ADH1C, AOC2 CYP1A2 245/4885CYP2C9 657/4885CYP2C19 652/4885
US-20160214946-A1 CATALYSED LIGATION OF AZIDES AND ACETYLENES AOC3, AOC2, KARS1 CYP1A2 143/4885CYP2C9 370/4885CYP2C19 228/4885
US-20110105764-A1 Copper-catalysed ligation of azides and acetylenes AOC3, ADH1C, AOC2 CYP1A2 245/4885CYP2C9 657/4885CYP2C19 652/4885
US-20150031895-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES AOC3, SOD1, AOC2 CYP1A2 344/4885CYP2C9 423/4885CYP2C19 217/4885
US-20060211603-A1 Ramoplanin derivatives possessing antibacterial activity CLSPN, LMAN2, RPN2 CYP1A2 4174/4885CYP2C9 4299/4885CYP2C19 4445/4885
US-20140066632-A1 COPPER-CATALYSED LIGATION OF AZIDES AND ACETYLENES AOC3, SOD1, AOC2 CYP1A2 344/4885CYP2C9 423/4885CYP2C19 217/4885

“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.