SCHEMBL4872831

SCHEMBL4872831

Cc1c(C(O)CNCc2ccc(NCC(O)c3ccc(O)c(O)c3C)cc2)ccc(O)c1O

nearest known ligand 0.54

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 17/20 0.54
ADRA2A P08913 1/20 0.40
ADRA2B P18089 1/20 0.40
ADRA2C P18825 1/20 0.40
ADRA1A P35348 1/20 0.40
ADRB1 P08588 3/20 0.38
ADRB3 P13945 1/20 0.38

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
SCHEMBL4869389 0.92 ADRB2 (0.48) ADRB2ADRA2AADRA2BADRA2CADRA1A
SCHEMBL4866776 0.81 ADRB2 (0.53) ADRB2ADRA2AADRA2BADRA2CADRA1A
SCHEMBL7724551 0.75 ADRB2 (0.48) ADRB2ADRA2AADRA2BADRA2CADRA1A
Hydrochloric Acid SCHEMBL11692252 0.74 ADRB2 (0.48) ADRB2ADRB1ADRB3
SCHEMBL9767993 0.74 ADRA2A (0.68) ADRB2ADRA2AADRA2BADRA2CADRA1A
SCHEMBL1461292 0.74 ADRA2A (0.68) ADRB2ADRA2AADRA2BADRA2CADRA1A
SCHEMBL4122825 0.73 ADRB2 (0.50) ADRB2ADRA2AADRA2BADRA2CADRA1A
SCHEMBL29278698 0.72 ADRA2A (0.66) ADRB2ADRA2AADRA2BADRA2CADRA1A
SCHEMBL11692156 0.70 ADRB1 (0.57) ADRB2ADRB1
SCHEMBL4872802 0.70 ADRB2 (1.00) ADRB2ADRB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1019075-B9 BETA 2-ADRENERGIC RECEPTOR AGONISTS THERAVANCE INC (US) 2006-08-16 EP claimed
EP-1019075-B1 BETA 2-ADRENERGIC RECEPTOR AGONISTS THERAVANCE INC (US) 2005-08-24 EP claimed
US-20080269344-A1 Beta2-Adrenergic Receptor Agonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-10-30 US disclosed
US-7427639-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2008-09-23 US disclosed
US-20070179179-A1 Beta2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2007-08-02 US disclosed
US-7217738-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2007-05-15 US disclosed
US-7211695-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2007-05-01 US disclosed
US-7105701-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2006-09-12 US disclosed
US-20060183918-A1 Beta 2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2006-08-17 US disclosed
US-20050261338-A1 Beta2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2005-11-24 US disclosed
US-20050209275-A1 Beta 2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2005-09-22 US disclosed
US-6919482-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2005-07-19 US disclosed
US-20040186080-A1 Beta 2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2004-09-23 US disclosed
US-6713651-B1 RESPIRATORY AND NERVOUS SYSTEM DISORDERS, PREMATURE LABOR THERAVANCE, INC. 2004-03-30 US disclosed
US-6541669-B1 Multibinding amine compounds which are beta 2 adrenergic receptor agonists useful in treatment and prevention of respiratory diseases such as asthma, bronchitis THERAVANCE, INC. 2003-04-01 US disclosed
EP-1235787-A1 $g(b)2-ADRENERGIC RECEPTOR AGONISTS Theravance, Inc. (US) 2002-09-04 EP disclosed
WO-2001042193-A1 β2-ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2001-06-14 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 (6 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-20040186080-A1 Beta 2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRA2A 5/4885ADRA2B 3/4885
US-20050261338-A1 Beta2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRA2A 5/4885ADRA2B 3/4885
US-20050209275-A1 Beta 2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRA2A 5/4885ADRA2B 3/4885
US-20060183918-A1 Beta 2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRA2A 5/4885ADRA2B 3/4885
US-20080269344-A1 Beta2-Adrenergic Receptor Agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRA2A 5/4885ADRA2B 3/4885
US-20070179179-A1 Beta2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRA2A 5/4885ADRA2B 3/4885

“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.