SCHEMBL5165068

SCHEMBL5165068

COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.98

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADRA1A P35348 20/20 0.98
ADRA1D P25100 18/20 0.98
ADRA1B P35368 18/20 0.98
ADRA2A P08913 16/20 0.98
ADRA2B P18089 16/20 0.98
ADRA2C P18825 16/20 0.98
TDP1 Q9NUW8 1/20 0.98

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
SCHEMBL5919546 1.00 ADRA1A (0.98) ADRA1AADRA1DADRA1BADRA2AADRA2B
Hydrochloric Acid SCHEMBL7033291 0.98 ADRA1A (0.98) ADRA1AADRA1DADRA1BADRA2AADRA2B
SCHEMBL5452997 0.93 ADRA1A (0.89) ADRA1AADRA1DADRA1BADRA2AADRA2B
SCHEMBL5453007 0.93 ADRA1A (0.89) ADRA1AADRA1DADRA1BADRA2AADRA2B
SCHEMBL7237529 0.89 ADRA1A (1.00) ADRA1AADRA1DADRA1BADRA2AADRA2B
Hydrochloric Acid SCHEMBL8537000 0.88 ADRA1A (0.98) ADRA1AADRA1DADRA1BADRA2AADRA2B
SCHEMBL7029472 0.85 ADRA1A (0.75) ADRA1AADRA1DADRA1BADRA2AADRA2B
SCHEMBL7237578 0.84 ADRA1A (0.74) ADRA1AADRA1DADRA1BADRA2AADRA2B
Hydrochloric Acid SCHEMBL7236187 0.81 ADRA1A (0.73) ADRA1AADRA1DADRA1BADRA2AADRA2B
Hydrochloric Acid SCHEMBL7240209 0.81 ADRA1A (0.85) ADRA1AADRA1DADRA1BADRA2AADRA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
EP-1804778-A1 USE OF A BETA-3 AGONIST FOR TREATING COMPLAINTS OF THE PROSTATE AND THE LOWER UROGENITAL TRACT Boehringer Ingelheim International GmbH (DE) 2007-07-11 EP disclosed
EP-1769792-A1 Use of a beta-3 adrenoceptor agonist for the treatment of renal and bladder problems Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2007-04-04 EP disclosed
WO-2006042679-A1 USE OF A BETA-3 AGONIST FOR TREATING COMPLAINTS OF THE PROSTATE AND THE LOWER UROGENITAL TRACT BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-04-27 WO disclosed
US-20060084700-A1 Use of a beta-3 agonist for the treatment of disorders of the prostate and of the lower urogenital tract BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-04-20 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
US-20040072851-A1 Medicinal compositions for treating lower uropathy ASTELLAS PHARMA INC. (JP) 2004-04-15 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 (2 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 ADRA1A 6/4885ADRA1D 7/4885ADRA1B 4/4885
US-20060084700-A1 Use of a beta-3 agonist for the treatment of disorders of the prostate and of the lower urogenital tract ADRB3, ADRB2, ADRB1 ADRA1A 9/4885ADRA1D 10/4885ADRA1B 6/4885

“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.