SCHEMBL4454692

SCHEMBL4454692

CCC(Oc1cc(Cl)c(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl)C(=O)O

nearest known ligand 0.61

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADRB3 P13945 8/20 0.55
ADRB1 P08588 2/20 0.47
ADRB2 P07550 2/20 0.46
LMNA P02545 2/20 0.46
HIF1A Q16665 2/20 0.46
SLC6A2 P23975 2/20 0.46
SLC6A4 P31645 2/20 0.46
OPRM1 P35372 2/20 0.46
CYP2D6 P10635 1/20 0.46
GALR3 O60755 1/20 0.46
ADRA1A P35348 1/20 0.46
OPRK1 P41145 1/20 0.46
SLC6A3 Q01959 1/20 0.46
TMEM97 Q5BJF2 1/20 0.46
SIGMAR1 Q99720 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
SCHEMBL5917146 1.00 ADRB3 (0.55) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL4454700 1.00 ADRB3 (0.55) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL4464272 0.86 ADRB3 (0.71) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL5917160 0.86 ADRB3 (0.71) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL4464268 0.86 ADRB3 (0.71) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL2842521 0.83 ADRB3 (0.48) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL2250261 0.83 ADRB3 (0.48) ADRB3ADRB1ADRB2LMNAHIF1A
SCHEMBL3016912 0.83 ADRB3 (0.75) ADRB3ADRB2LMNAHIF1ACYP2D6
SCHEMBL3016909 0.83 ADRB3 (0.75) ADRB3ADRB2LMNAHIF1ACYP2D6
Hydrochloric Acid SCHEMBL2848348 0.83 ADRB3 (0.48) ADRB3ADRB1ADRB2LMNAHIF1A

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 10 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
US-20070078181-A1 Use of a beta-3-agonist for the treatment of patients with spinal cord injury and suffering from renal and bladder complaints MICHEL MARTIN C 2007-04-05 US 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
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
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
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (9 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-20070078181-A1 Use of a beta-3-agonist for the treatment of patients with spinal cord injury and suffering from renal and bladder complaints 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.