Sugi Predict

Sugi Predict / Compounds / SCHEMBL776635

SCHEMBL776635

SCHEMBL776635

CC(C)(N)Cc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1

nearest known ligand 0.80

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 19/20 0.80
▸ ADRB1 P08588 17/20 0.80
▸ ADRB3 P13945 14/20 0.80
▸ CHRM2 P08172 1/20 0.80

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
SCHEMBL29504714 0.89 ADRB2 (1.00) ADRB2ADRB1ADRB3CHRM2
SCHEMBL140370 0.89 ADRB2 (1.00) ADRB2ADRB1ADRB3CHRM2
SCHEMBL1424738 0.89 ADRB2 (1.00) ADRB2ADRB1ADRB3CHRM2
SCHEMBL29798801 0.89 ADRB2 (1.00) ADRB2ADRB1ADRB3CHRM2
SCHEMBL27667798 0.88 ADRB2 (0.82) ADRB2ADRB1ADRB3CHRM2
SCHEMBL775235 0.88 ADRB2 (0.82) ADRB2ADRB1ADRB3CHRM2
Water SCHEMBL5708338 0.88 ADRB2 (0.97) ADRB2ADRB1ADRB3CHRM2
Water SCHEMBL5708336 0.88 ADRB2 (0.97) ADRB2ADRB1ADRB3CHRM2
SCHEMBL5708324 0.87 ADRB2 (0.80) ADRB2ADRB1ADRB3CHRM2
Sulfuric Acid SCHEMBL774901 0.86 ADRB2 (0.94) ADRB2ADRB1ADRB3CHRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120071654-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2012-03-22 — — US disclosed
US-7994165-B2 Aryl aniline derivatives as β2 adrenergic receptor agonists THERAVANCE, INC. (US) 2011-08-09 — — US disclosed
EP-1706371-B1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE INC (US) 2011-04-06 — — EP disclosed
US-20100087410-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2010-04-08 — — US disclosed
US-7622467-B2 5-[(R)-2-(2-{4-[4-(2-amino-2-methyl-propoxy)-phenylamino]-phenyl}-ethylamino)-1-hydroxy-ethyl]-8-hydroxy-1H-quinolin-2-one; extended duration of action; potency, selectivity; asthma, chronic obstructive pulmonary disease, antiinflammatory, pre-term labor, neurological and cardiac disorders THERAVANCE, INC. (US) 2009-11-24 — — US disclosed
EP-1706371-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS Theravance, Inc. (US) 2006-10-04 — — EP disclosed
WO-2005070872-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2005-08-04 — — WO disclosed
US-20050159448-A1 Aryl aniline derivatives as beta2 adrenergic receptor agonists THERAVANCE, INC. 2005-07-21 — — 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 (3 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-20120071654-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS ADRB2, ADRB1, ADRA2A ADRB2 1/4885ADRB1 2/4885ADRB3 4/4885
US-20050159448-A1 Aryl aniline derivatives as beta2 adrenergic receptor agonists ADRB2, ADRB1, ADRA2A ADRB2 1/4885ADRB1 2/4885ADRB3 4/4885
US-20100087410-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS ADRB2, ADRB1, ADRA2A ADRB2 1/4885ADRB1 2/4885ADRB3 4/4885

“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.