SCHEMBL4456667

SCHEMBL4456667

Nc1nc(CC(=O)Nc2ccc(CCNC(O)Cc3ccccc3)cc2)cs1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRB3 P13945 8/20 0.69
ADRB1 P08588 5/20 0.59
ADRB2 P07550 4/20 0.59
CYP2D6 P10635 2/20 0.54
SLC6A4 P31645 1/20 0.54
KCNH2 Q12809 1/20 0.54
CACNA1C Q13936 1/20 0.54
SCN5A Q14524 1/20 0.54
MEN1 O00255 4/20 0.48
KMT2A Q03164 4/20 0.48
LMNA P02545 2/20 0.45
HTT P42858 2/20 0.45
NOS1 P29475 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
GAA P10253 1/20 0.43
MAPT P10636 1/20 0.43
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42

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
SCHEMBL11914560 0.87 ADRB3 (0.78) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Hydrochloric Acid SCHEMBL28729981 0.86 ADRB3 (0.76) ADRB3ADRB1ADRB2CYP2D6SLC6A4
SCHEMBL28636391 0.84 ADRB3 (0.72) ADRB3ADRB1ADRB2CYP2D6SLC6A4
SCHEMBL16609245 0.82 ADRB3 (0.73) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Mirabegron SCHEMBL904789 0.82 ADRB3 (1.00) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Mirabegron SCHEMBL904788 0.82 ADRB3 (1.00) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Mirabegron SCHEMBL805237 0.82 ADRB3 (1.00) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Mirabegron SCHEMBL15993771 0.81 ADRB3 (0.98) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Mirabegron SCHEMBL1509286 0.81 ADRB3 (0.98) ADRB3ADRB1ADRB2CYP2D6SLC6A4
Mirabegron SCHEMBL1405678 0.81 ADRB3 (0.98) ADRB3ADRB1ADRB2CYP2D6SLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090012161-A9 Pharmaceutical composition comprising a beta-3-adrenoceptor agonist and a serotonin and/or norepinephrine reuptake inhibitor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-01-08 US disclosed
US-20070129435-A1 Pharmaceutical Composition For Treating Stress Incontinence And/Or Mixed Incontinence MICHEL MARTIN 2007-06-07 US disclosed
EP-1703903-A1 PHARMACEUTICAL COMPOSITION FOR TREATING STRESS INCONTINENCE AND/OR MIXED INCONTINENCE Boehringer Ingelheim International GmbH (DE) 2006-09-27 EP disclosed
EP-1689382-A1 PHARMACEUTICAL COMPOSITION COMPRISING A BETA-3-ADRENOCEPTOR AGONIST AND AN AGENT INTERVENING IN THE PROSTAGLANDIN METABOLISM Boehringer Ingelheim International GmbH (DE) 2006-08-16 EP disclosed
EP-1682183-A2 PHARMACEUTICAL COMPOSITION, CONTAINING A BETA-3-ADRENOCEPTOR AGONIST AND AN ALPHA ANTAGONIST AND/OR A 5-ALPHA-REDUCTASE INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-07-26 EP disclosed
EP-1682110-A1 PHARMACEUTICAL COMPOSITION CONSISTING OF A BETA-3 ADRENOCEPTOR AGONIST AND AN ALPHA AGONIST Boehringer Ingelheim International GmbH (DE) 2006-07-26 EP disclosed
EP-1640000-A2 Pharmaceutical composition comprising a beta-3-adrenoceptor agonist and a serotonin and/or norepinephrine reuptake inhibitor Boehringer Ingelheim International GmbH (DE) 2006-03-29 EP disclosed
US-20060004105-A1 Pharmaceutical composition for treating stress incontinence and/or mixed incontinence BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-05 US disclosed
US-20050261328-A1 Pharmaceutical composition comprising beta-3-adrenoceptor-agonists and antimuscarinic agents BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-24 US disclosed
US-20050261369-A1 Pharmaceutical composition comprising a beta-3-adrenoceptor agonist and a serotonin and/or norepinephrine reuptake inhibitor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-24 US disclosed
EP-1572181-A2 PHARMACEUTICAL COMPOSITION COMPRISING A BETA-3-ADRENOCEPTOR AGONIST AND A SEROTONIN AND/OR NOREPINEPHRINE REUPTAKE INHIBITOR AND THE USE OF SAID COMPOSITION FOR TREATING BLADDER DYSFUNCTION Boehringer Ingelheim International GmbH (DE) 2005-09-14 EP disclosed
US-20050154041-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and alpha-agonist BOEHRINGER INGELHEIN INTERNATIONAL GMBH (DE) 2005-07-14 US disclosed
WO-2005060955-A1 PHARMACEUTICAL COMPOSITION COMPRISING A BETA-3-ADRENOCEPTOR AGONIST AND AN AGENT INTERVENING IN THE PROSTAGLANDIN METABOLISM BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-07-07 WO disclosed
US-20050119239-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and an active substance which influences prostaglandin metabolism BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-06-02 US disclosed
WO-2005046666-A1 PHARMACEUTICAL COMPOSITION FOR TREATING STRESS INCONTINENCE AND/OR MIXED INCONTINENCE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-05-26 WO disclosed
WO-2005046664-A1 PHARMACEUTICAL COMPOSITION CONSISTING OF A BETA-3 ADRENOCEPTOR AGONIST AND AN ALPHA AGONIST BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-05-26 WO disclosed
US-20050101607-A1 Pharmaceutical composition containing a beta-3-adrenoceptor agonist and an alpha antagonist and/or a 5-alpha reductase inhibitor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-05-12 US disclosed
WO-2005042021-A2 PHARMACEUTICAL COMPOSITION, CONTAINING A BETA-3-ADRENOCEPTOR AGONIST AND AN ALPHA ANTAGONIST AND/OR A 5-ALPHA-REDUCTASE INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-05-12 WO disclosed
WO-2004047830-A2 PHARMACEUTICAL COMPOSITION COMPRISING A BETA-3-ADRENOCEPTOR AGONIST AND A SEROTONIN AND/OR NOREPINEPHRINE REUPTAKE INHIBITOR AND THE USE OF SAID COMPOSITION FOR TREATING BLADDER DYSFUNCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2004-06-10 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 (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-20050101607-A1 Pharmaceutical composition containing a beta-3-adrenoceptor agonist and an alpha antagonist and/or a 5-alpha reductase inhibitor ADRB1, ADRB3, ADRB2 ADRB3 2/4885ADRB1 1/4885ADRB2 3/4885
US-20050261369-A1 Pharmaceutical composition comprising a beta-3-adrenoceptor agonist and a serotonin and/or norepinephrine reuptake inhibitor ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885
US-20050154041-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and alpha-agonist ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885
US-20050261328-A1 Pharmaceutical composition comprising beta-3-adrenoceptor-agonists and antimuscarinic agents ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885
US-20050119239-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and an active substance which influences prostaglandin metabolism ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885
US-20090012161-A9 Pharmaceutical composition comprising a beta-3-adrenoceptor agonist and a serotonin and/or norepinephrine reuptake inhibitor ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885
US-20070129435-A1 Pharmaceutical Composition For Treating Stress Incontinence And/Or Mixed Incontinence ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885
US-20060004105-A1 Pharmaceutical composition for treating stress incontinence and/or mixed incontinence ADRB3, ADRB2, ADRB1 ADRB3 1/4885ADRB1 3/4885ADRB2 2/4885

“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.