SCHEMBL826020

SCHEMBL826020

CCC(=O)NCc1ccc(CC)cc1

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.53
LMNA P02545 1/20 0.53
TPSAB1 Q15661 2/20 0.52
CA12 O43570 1/20 0.51
CA1 P00915 1/20 0.51
CA2 P00918 1/20 0.51
CA7 P43166 1/20 0.51
HPGD P15428 4/20 0.50
ALDH1A1 P00352 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.49
KDM4E B2RXH2 1/20 0.48
TP53 P04637 1/20 0.48
HTT P42858 1/20 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
SCHEMBL934531 0.86 TRPV1 (0.54) KMT2ATPSAB1HPGDALDH1A1KDM4E
SCHEMBL660986 0.86 KMT2A (0.62) KMT2ALMNAHPGDALDH1A1SMN1; SMN2
SCHEMBL21648724 0.86 EPHX2 (0.51) LMNATPSAB1HPGDALDH1A1
SCHEMBL13024401 0.86 TPSAB1 (0.50) LMNATPSAB1CA1CA2HPGD
SCHEMBL13181415 0.86 KMT2A (0.61) KMT2ATPSAB1HPGDALDH1A1
SCHEMBL933833 0.84 CA12 (0.49) LMNATPSAB1CA12CA1CA2
SCHEMBL18134836 0.84 CYP3A4 (0.65) KMT2ALMNATPSAB1HPGDALDH1A1
SCHEMBL15651444 0.84 PPID (0.54) TPSAB1HPGDALDH1A1
SCHEMBL14107294 0.84 TPSAB1 (0.48) LMNATPSAB1HPGDALDH1A1
SCHEMBL1709315 0.84 HPGD (0.70) KMT2ACA12CA1CA2HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160252518-A1 QUATERNARY AMINE CONTAINING ISOBARIC TAG FOR QUANTITATIVE GLYCAN PROFILING THE JOHNS HOPKINS UNIVERSITY 2016-09-01 US disclosed
US-8969571-B2 Biphenyl derivatives THERAVANCE RESPIRATORY COMPANY, LLC (US) 2015-03-03 US disclosed
US-20140235864-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2014-08-21 US disclosed
US-20130150404-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2013-06-13 US disclosed
US-8247564-B2 Compounds having BETA2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2012-08-21 US disclosed
US-8242135-B2 Biphenyl derivatives THERAVANCE, INC. (US) 2012-08-14 US disclosed
US-8143277-B2 Method of using compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2012-03-27 US disclosed
US-20110312994-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2011-12-22 US disclosed
US-8008278-B2 Diarylmethyl and related compounds THERAVANCE, INC. (US) 2011-08-30 US disclosed
US-7893256-B2 Azabicycloalkane compounds THERAVANCE, INC. (US) 2011-02-22 US disclosed
US-7358244-B2 Azabicycloalkane compounds THERAVANCE, INC. (US) 2008-04-15 US disclosed
US-7355046-B2 Chronic obstructive pulmonary dusease; asthma THERAVANCE, INC. (US) 2008-04-08 US disclosed
US-7345175-B2 Biphenyl derivatives THERAVANCE, INC. (US) 2008-03-18 US disclosed
US-7345060-B2 Compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2008-03-18 US disclosed
US-20080015220-A1 Biphenyl-2-ylcarbamic acid 1-{7-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]heptyl}piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, chronic obstructive pulmonary disease and asthma THERAVANCE BIOPHARMA R&D IP, LLC 2008-01-17 US disclosed
US-7317102-B2 Diarylmethyl and related compounds THERAVANCE, INC. (US) 2008-01-08 US disclosed
US-20070276003-A1 Biphenyl-2-ylcarbamic acid 1-{7-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]heptyl}piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, chronic obstructive pulmonary disease and asthma THERAVANCE BIOPHARMA R&D IP, LLC 2007-11-29 US disclosed
US-20070208176-A1 Biphenyl-2-ylcarbamic acid 1-{7-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]heptyl}piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, chronic obstructive pulmonary disease and asthma THERAVANCE BIOPHARMA R&D IP, LLC 2007-09-06 US disclosed
US-20070088054-A1 e.g. 3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethyl}amino)-hexyl]oxy}butyl)benzenesulfonamide; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist activity; bronchodilator agent; pulmonary disorders: chronic obstructive pulmonary disease; asthma THERAVANCE BIOPHARMA R&D IP, LLC 2007-04-19 US disclosed
US-20070037984-A1 Biphenyl-2-ylcarbamic acid 1-[2-(2-chloro-4-{[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]methyl}-5-methoxyphenyl-carbamoyl)ethyl]piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, asthma THERAVANCE BIOPHARMA R&D IP, LLC 2007-02-15 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-20070037984-A1 Biphenyl-2-ylcarbamic acid 1-[2-(2-chloro-4-{[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]methyl}-5-methoxyphenyl-carbamoyl)ethyl]piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, asthma ADRB2, ADRA2B, ADRB1 KMT2A 566/4885LMNA 2750/4885TPSAB1 404/4885
US-20070088054-A1 e.g. 3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethyl}amino)-hexyl]oxy}butyl)benzenesulfonamide; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist activity; bronchodilator agent; pulmonary disorders: chronic obstructive pulmonary disease; asthma ADRB2, ADRB3, ADRB1 KMT2A 1260/4885LMNA 3405/4885TPSAB1 281/4885
US-20140235864-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 KMT2A 1190/4885LMNA 3024/4885TPSAB1 398/4885
US-20070276003-A1 Biphenyl-2-ylcarbamic acid 1-{7-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]heptyl}piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, chronic obstructive pulmonary disease and asthma ADRB2, ADRA2B, ADRB1 KMT2A 770/4885LMNA 2398/4885TPSAB1 316/4885
US-20080015220-A1 Biphenyl-2-ylcarbamic acid 1-{7-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]heptyl}piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, chronic obstructive pulmonary disease and asthma ADRB2, ADRA2B, ADRB1 KMT2A 770/4885LMNA 2398/4885TPSAB1 316/4885
US-20070208176-A1 Biphenyl-2-ylcarbamic acid 1-{7-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]heptyl}piperidin-4-yl ester; beta 2 adrenergic receptor agonist and muscarinic receptor antagonist; bronchodilator agent; pulmonary disorders, chronic obstructive pulmonary disease and asthma ADRB2, ADRA2B, ADRB1 KMT2A 770/4885LMNA 2398/4885TPSAB1 316/4885
US-20130150404-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 KMT2A 1204/4885LMNA 3053/4885TPSAB1 408/4885
US-20110312994-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 KMT2A 1190/4885LMNA 3024/4885TPSAB1 398/4885

“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.