SCHEMBL1191356

SCHEMBL1191356

O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNCc2ccccc2)CC1

nearest known ligand 0.59

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CHRM3 P20309 15/20 0.59
▸ ADRB2 P07550 1/20 0.59
▸ GAA P10253 1/20 0.55
▸ TSHR P16473 2/20 0.54
▸ MAPK1 P28482 1/20 0.54
▸ ALDH1A1 P00352 1/20 0.52
▸ ALPL P05186 1/20 0.52

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
SCHEMBL13717362 0.81 SIGMAR1 (0.70) GAATSHRMAPK1ALDH1A1ALPL
SCHEMBL5650688 0.79 ADRB2 (0.78) CHRM3ADRB2
Hydrochloric Acid SCHEMBL1257200 0.79 ADRB2 (0.77) CHRM3ADRB2
SCHEMBL13589879 0.77 TSHR (0.67) CHRM3GAATSHRMAPK1ALDH1A1
SCHEMBL1924060 0.75 CHRM3 (0.69) CHRM3ADRB2
SCHEMBL1257101 0.75 ADRB2 (1.00) CHRM3ADRB2
SCHEMBL1922720 0.75 CHRM3 (0.65) CHRM3ADRB2
SCHEMBL1922350 0.74 CHRM3 (0.67) CHRM3ADRB2
SCHEMBL1190614 0.74 GAA (0.54) CHRM3ADRB2GAATSHRMAPK1
SCHEMBL1922117 0.73 CHRM3 (0.66) CHRM3ADRB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3012254-B1 BIPHENYL DERIVATIVE AND ITS USE FOR TREATING PULMONARY DISORDERS THERAVANCE RESPIRATORY CO LLC (US) 2017-05-17 — — EP disclosed
EP-3012254-A1 BIPHENYL DERIVATIVE AND ITS USE FOR TREATING PULMONARY DISORDERS Theravance Respiratory Company, LLC (US) 2016-04-27 — — EP disclosed
EP-2246345-B1 BIPHENYL DERIVATIVES HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE RESPIRATORY CO LLC (US) 2016-02-10 — — EP 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-8618131-B2 Biphenyl derivatives THERAVANCE, INC. (US) 2013-12-31 — — 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-20110312994-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2011-12-22 — — US disclosed
EP-1594860-A2 LIBRARY OF BIPHENYL DERIVATIVES USEFUL FOR IDENTIFYING COMPOUNDS HAVING BOTH BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance Inc (US) 2005-11-16 — — EP disclosed
EP-1592685-A1 BIPHENYL DERIVATIVES HAVING &bgr; sb 2 /sb ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance Inc (US) 2005-11-09 — — EP disclosed
WO-2005051946-A2 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2005-06-09 — — WO disclosed
US-20050113417-A1 Compounds having beta2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE BIOPHARMA R&D IP, LLC 2005-05-26 — — US disclosed
US-20040209860-A1 compounds having a (biphenyl-2-yl)oxycarbonylamino- or (biphenyl-2-yl)aminocarbonylamino-substituted (2-7C)azacycloalkyl or (5-10C)azabicycloalkyl group; and a 2-(4-hydroxyphenyl)-2-hydroxyethylamino group; treating asthma or chronic obstructive pulmonary disease; providing bronchodilation THERAVANCE RESPIRATORY COMPANY, LLC 2004-10-21 — — US disclosed
US-20040209915-A1 substituted with an N- (p-hydroxy-alpha-hydroxybenzylaminoalkylpiperidinyloxy- (or -amino-)carbonylamino group; useful for identifying compounds having both beta 2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE RESPIRATORY COMPANY, LLC 2004-10-21 — — US disclosed
WO-2004074812-A2 LIBRARY OF BIPHENYL DERIVATIVES USEFUL FOR IDENTIFYING COMPOUNDS HAVING BOTH BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE INC (US) 2004-09-02 — — WO disclosed
WO-2004074276-A1 BIPHENYL DERIVATIVES HAVING β2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE INC. (US) 2004-09-02 — — WO disclosed
WO-2004074246-A2 BIPHENYL DERIVATIVES HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE INC. (US) 2004-09-02 — — WO disclosed
US-20040167167-A1 Chronic obstructive pulmonary dusease; asthma THERAVANCE BIOPHARMA R&D IP, LLC 2004-08-26 — — 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 (7 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-20140235864-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 CHRM3 11/4885ADRB2 2/4885GAA 4300/4885
US-20040209915-A1 substituted with an N- (p-hydroxy-alpha-hydroxybenzylaminoalkylpiperidinyloxy- (or -amino-)carbonylamino group; useful for identifying compounds having both beta 2 adrenergic receptor agonist and muscarinic receptor antagonist activity ADRB1, ADRB2, ADRA2B CHRM3 18/4885ADRB2 2/4885GAA 4322/4885
US-20130150404-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 CHRM3 11/4885ADRB2 2/4885GAA 4325/4885
US-20040167167-A1 Chronic obstructive pulmonary dusease; asthma ADRB1, ADRB2, ADRA2B CHRM3 17/4885ADRB2 2/4885GAA 4233/4885
US-20050113417-A1 Compounds having beta2 adrenergic receptor agonist and muscarinic receptor antagonist activity ADRA2B, ADRB2, ADRB1 CHRM3 12/4885ADRB2 2/4885GAA 4144/4885
US-20110312994-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 CHRM3 11/4885ADRB2 2/4885GAA 4300/4885
US-20040209860-A1 compounds having a (biphenyl-2-yl)oxycarbonylamino- or (biphenyl-2-yl)aminocarbonylamino-substituted (2-7C)azacycloalkyl or (5-10C)azabicycloalkyl group; and a 2-(4-hydroxyphenyl)-2-hydroxyethylamino group; treating asthma or chronic obstructive pulmonary disease; providing bronchodilation ADRA2C, ADRB2, AHR CHRM3 9/4885ADRB2 2/4885GAA 3257/4885

“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.

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