SCHEMBL4586246

SCHEMBL4586246

[O]COCCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.56

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.56
KCNH2 Q12809 7/20 0.50
KCNJ1 P48048 3/20 0.50
IDO1 P14902 2/20 0.50
LOXL2 Q9Y4K0 1/20 0.50
HRH3 Q9Y5N1 1/20 0.47
AKR1C3 P42330 1/20 0.45
ALDH1A1 P00352 1/20 0.44
CYP2C19 P33261 1/20 0.44
POLB P06746 1/20 0.44

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
SCHEMBL3656180 0.90 TSHR (0.62) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL7758238 0.84 TSHR (0.55) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL4586250 0.84 TSHR (0.65) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL8328188 0.84 TSHR (0.55) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL7049974 0.84 TSHR (0.55) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL6141174 0.81 IDO1 (0.63) TSHRIDO1LOXL2AKR1C3ALDH1A1
SCHEMBL1165330 0.81 TSHR (0.51) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL7931694 0.80 IDO1 (0.53) TSHRIDO1AKR1C3ALDH1A1CYP2C19
SCHEMBL3292782 0.80 TSHR (0.75) TSHRKCNH2KCNJ1IDO1LOXL2
SCHEMBL378396 0.79 TSHR (0.58) TSHRKCNH2KCNJ1IDO1LOXL2

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1534823-A4 THE USE OF ISOCYANATE LINKERS TO MAKE HYDROLYZABLE ACTIVE AGENT BIOPOLYMER CONJUGATES BIOMARIN PHARM INC (US) 2008-12-31 EP disclosed
US-20060029586-A1 Use of isocyanate linkers to make hydrolyzable active agent biopolymer conjugates BIOMARIN PHARMACEUTICAL INC. 2006-02-09 US disclosed
WO-2005007663-A9 FLUOROGENIC ENZYME SUBSTRATES AND USES THEREOF IRM LLC (US) 2005-09-15 WO disclosed
US-20050153306-A1 Fluorogenic enzyme substrates and uses thereof IRM LLC (BM) 2005-07-14 US disclosed
EP-1534823-A2 THE USE OF ISOCYANATE LINKERS TO MAKE HYDROLYZABLE ACTIVE AGENT BIOPOLYMER CONJUGATES BioMarin Pharmaceutical Inc. (US) 2005-06-01 EP disclosed
WO-2005007663-A2 FLUOROGENIC ENZYME SUBSTRATES AND USES THEREOF IRM LLC (BM) 2005-01-27 WO disclosed
US-20040176270-A1 Use of isocyanate linkers to make hydrolyzable active agent biopolymer conjugates BIOMARIN PHARMACEUTICAL INC. 2004-09-09 US disclosed
WO-2004008101-A2 THE USE OF ISOCYANATE LINKERS TO MAKE HYDROLYZABLE ACTIVE AGENT BIOPOLYMER CONJUGATES BIOMARIN PHARMACEUTICAL INC. (US) 2004-01-22 WO disclosed
EP-0776330-B1 PHOTOLABILE COMPOUNDS AND METHODS FOR THEIR USE AFFYMAX TECH NV (AN) 2003-08-20 EP disclosed
WO-2002099078-A2 FUNCTIONAL PROTEOMIC PROFILING IRM LLC (BM) 2002-12-12 WO disclosed
US-5874589-A Methods for synthesizing diverse collections of tetramic acids and derivatives thereof GLAXO WELLCOME, INC. (US) 1999-02-23 US disclosed
US-5846839-A Methods for hard-tagging an encoded synthetic library GLAXO GROUP LIMITED (GB) 1998-12-08 US disclosed
US-5739386-A PHOTOCLEAVABLE LINKING GROUPS IN SOLID PHASE SYNTHESIS AFFYMAX TECHNOLOGIES N.V. (GB) 1998-04-14 US disclosed
WO-1997041093-A1 METHODS FOR THE SYNTHESIS OF FMOC PROTECTED AMINES AFFYMAX TECHNOLOGIES N.V. (GB) 1997-11-06 WO disclosed
EP-0776330-A2 PHOTOLABILE COMPOUNDS AND METHODS FOR THEIR USE AFFYMAX TECHNOLOGIES N.V. (AN) 1997-06-04 EP disclosed
US-5549974-A IMMOBILIZATION AFFYMAX TECHNOLOGIES NV (AN) 1996-08-27 US disclosed
WO-1996000148-A1 METHODS FOR THE SOLID PHASE SYNTHESIS OF THIAZOLIDINONES, METATHIAZANONES, AND DERIVATIVES THEREOF AFFYMAX TECHNOLOGIES N.V. (AN) 1996-01-04 WO disclosed
WO-1996000378-A1 PHOTOLABILE COMPOUNDS AND METHODS FOR THEIR USE AFFYMAX TECHNOLOGIES N.V. (AN) 1996-01-04 WO disclosed
WO-1995018971-A1 METHODS FOR THE SOLID PHASE SYNTHESIS OF GLYCOCONJUGATES AFFYMAX TECHNOLOGIES N.V. (NL) 1995-07-13 WO disclosed
US-5420328-A Esterification with alcohol and hydrolysis AFFYMAX TECHNOLOGIES, N.V. (AN) 1995-05-30 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 (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-20050153306-A1 Fluorogenic enzyme substrates and uses thereof PEPD, DNPEP, PREP TSHR 3079/4885KCNH2 4679/4885KCNJ1 4724/4885
US-20040176270-A1 Use of isocyanate linkers to make hydrolyzable active agent biopolymer conjugates SLC3A2, IPO7, SLC47A1 TSHR 4643/4885KCNH2 1571/4885KCNJ1 2192/4885
US-20060029586-A1 Use of isocyanate linkers to make hydrolyzable active agent biopolymer conjugates SLC3A2, SLC43A1, IPO7 TSHR 4607/4885KCNH2 1399/4885KCNJ1 2126/4885

“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.