SCHEMBL693396

SCHEMBL693396

O=[N+]([O-])c1ccc(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.51
KCNH2 Q12809 6/20 0.51
KCNJ1 P48048 5/20 0.51
CA1 P00915 6/20 0.48
CA2 P00918 6/20 0.48
CA12 O43570 4/20 0.48
CA4 P22748 2/20 0.48
HRH3 Q9Y5N1 1/20 0.47
CA9 Q16790 3/20 0.47
CA7 P43166 2/20 0.47
CA14 Q9ULX7 2/20 0.46
IDO1 P14902 2/20 0.46
LOXL2 Q9Y4K0 1/20 0.46
CA3 P07451 1/20 0.46
CA6 P23280 1/20 0.46
CA5A P35218 1/20 0.46
CA13 Q8N1Q1 1/20 0.46
CA5B Q9Y2D0 1/20 0.46

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
SCHEMBL4033629 0.93 ACHE (0.55) TSHRKCNH2KCNJ1CA1CA2
Alcohol SCHEMBL6170225 0.88 ACHE (0.50) TSHRKCNH2KCNJ1
SCHEMBL30865768 0.88 CA1 (0.53) CA1CA2CA12CA4CA9
SCHEMBL2883933 0.85 PRMT5 (0.49) TSHRCA2CA5A
SCHEMBL9382983 0.84 ACHE (0.52) TSHRKCNH2KCNJ1
SCHEMBL26230893 0.84 F2 (0.49) TSHRKCNH2KCNJ1
SCHEMBL874787 0.83 TSHR (0.51) TSHRKCNH2KCNJ1CA1CA2
SCHEMBL9325413 0.83 ACHE (0.51) TSHRKCNH2KCNJ1
SCHEMBL10615596 0.83 CA1 (0.48) CA1CA2CA12CA4CA9
SCHEMBL1759087 0.83 CA1 (0.48) CA1CA2CA12CA4CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210024493-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity THERAVANCE RESPIRATORY COMPANY, LLC 2021-01-28 US disclosed
US-10836744-B2 Diamide compounds having muscarinic receptor antagonist and β2 adrenergic receptor agonist activity THERAVANCE RESPIRATORY COMPANY, LLC (US) 2020-11-17 US disclosed
US-20200165223-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity THERAVANCE RESPIRATORY COMPANY, LLC 2020-05-28 US disclosed
US-10590107-B2 Diamide compounds having muscarinic receptor antagonist and Beta2 adrenergic receptor agonist activity THERAVANCE RESPIRATORY COMPANY, LLC (US) 2020-03-17 US disclosed
US-20190300504-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity THERAVANCE RESPIRATORY COMPANY, LLC 2019-10-03 US disclosed
US-10358433-B2 Diamide compounds having muscarinic receptor antagonist and β2 adrenergic receptor agonist activity THERAVANCE RESPIRATORY COMPANY, LLC (US) 2019-07-23 US disclosed
US-20190047984-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity THERAVANCE RESPIRATORY COMPANY, LLC 2019-02-14 US disclosed
US-10138220-B1 Diamide compounds having muscarinic receptor antagonis and beta2 adrenergic receptor agonist activity THERAVANCE RESPIRATORY COMPANY, LLC (US) 2018-11-27 US disclosed
US-9975875-B2 Diamide compounds having muscarinic receptor antagonist and Beta2 adrenergic receptor agonist activity THERAVANCE RESPIRATORY COMPANY, LLC (US) 2018-05-22 US disclosed
US-20170362200-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity Theravance Respiratory Compa, LLC 2017-12-21 US disclosed
CN-102405218-B Muscarinic receptor antagonists and beta2Diamide compounds having adrenergic receptor agonist activity THERAVANCE INC 2014-06-04 CN disclosed
US-20130331364-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY THERAVANCE, INC. (US) 2013-12-12 US disclosed
US-8551978-B2 Diamide compounds having muscarinic receptor antagonist and β2 adrenergic receptor agonist activity THERAVANCE, INC. (US) 2013-10-08 US disclosed
EP-2599778-A1 Diamide Compounds having Muscarinic Receptor Antagonist and Beta 2 Adrenergic Receptor Agonist Activity Theravance Inc (US) 2013-06-05 EP disclosed
US-20130137665-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY THERAVANCE, INC. (US) 2013-05-30 US disclosed
CN-102405218-A Muscarinic receptor antagonists and beta2Diamide compounds having adrenergic receptor agonist activity THERAVANCE INC 2012-04-04 CN disclosed
US-8138345-B2 Diamide compounds having muscarinic receptor antagonist and β2 adrenergic receptor agonist activity THERAVANCE, INC. (US) 2012-03-20 US disclosed
EP-2421849-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY Theravance, Inc. (US) 2012-02-29 EP disclosed
WO-2010123766-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND β2 ADRENERGIC RECEPTOR AGONIST ACTIVITY THERAVANCE, INC. (US) 2010-10-28 WO disclosed
US-20100273755-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY THERAVANCE BIOPHARMA R&D IP, LLC 2010-10-28 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 (12 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-20190300504-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity ADRB2, ADRB1, ADRA2B TSHR 90/4885KCNH2 290/4885KCNJ1 543/4885
US-10138220-B1 Diamide compounds having muscarinic receptor antagonis and beta2 adrenergic receptor agonist activity ADRB2, ADRB1, ADRA2A TSHR 105/4885KCNH2 356/4885KCNJ1 522/4885
US-10836744-B2 Diamide compounds having muscarinic receptor antagonist and β2 adrenergic receptor agonist activity ADRB2, ADRB1, ADRA2A TSHR 77/4885KCNH2 269/4885KCNJ1 466/4885
US-20130331364-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY ADRB2, ADRB1, ADRA2A TSHR 133/4885KCNH2 166/4885KCNJ1 399/4885
US-20210024493-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity ADRB2, ADRB1, ADRA2B TSHR 193/4885KCNH2 271/4885KCNJ1 517/4885
US-10590107-B2 Diamide compounds having muscarinic receptor antagonist and Beta2 adrenergic receptor agonist activity ADRB2, ADRB1, ADRA2B TSHR 90/4885KCNH2 290/4885KCNJ1 543/4885
US-20170362200-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity ADRB2, ADRB1, ADRA2A TSHR 133/4885KCNH2 166/4885KCNJ1 399/4885
US-20190047984-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity ADRB2, ADRB1, ADRA2B TSHR 115/4885KCNH2 247/4885KCNJ1 451/4885
US-20200165223-A1 Diamide Compounds Having Muscarinic Receptor Antagonist and Beta2 Adrenergic Receptor Agonist Activity ADRB2, ADRB1, ADRA2B TSHR 90/4885KCNH2 290/4885KCNJ1 543/4885
US-10358433-B2 Diamide compounds having muscarinic receptor antagonist and β2 adrenergic receptor agonist activity ADRB2, ADRB1, ADRA2A TSHR 93/4885KCNH2 260/4885KCNJ1 411/4885
US-20100273755-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY ADRB2, ADRB1, ADRA2A TSHR 133/4885KCNH2 166/4885KCNJ1 399/4885
US-20130137665-A1 DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY ADRB2, ADRB1, ADRA2A TSHR 133/4885KCNH2 166/4885KCNJ1 399/4885

“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.