Sugi Predict

Sugi Predict / Compounds / SCHEMBL3842071

SCHEMBL3842071

SCHEMBL3842071

COc1ccc([N+](=O)[O-])cc1-c1cccc(C#N)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.48
▸ TDP1 Q9NUW8 1/20 0.47
▸ PTGDR2 Q9Y5Y4 3/20 0.44
▸ AKR1C3 P42330 1/20 0.44
▸ AKR1C2 P52895 1/20 0.44
▸ FNTA P49354 1/20 0.44
▸ FNTB P49356 1/20 0.44
▸ MEN1 O00255 2/20 0.43
▸ KMT2A Q03164 2/20 0.43
▸ MAPT P10636 2/20 0.43
▸ ALDH1A1 P00352 1/20 0.43
▸ HPGD P15428 2/20 0.43
▸ KIT P10721 1/20 0.43
▸ L3MBTL1 Q9Y468 1/20 0.43
▸ LMNA P02545 2/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ ABCG2 Q9UNQ0 2/20 0.42
▸ ACLY P53396 1/20 0.41
▸ STK10 O94804 1/20 0.41
▸ SLK Q9H2G2 1/20 0.41

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
SCHEMBL6049722 0.90 MEN1 (0.44) HTTTDP1PTGDR2AKR1C3AKR1C2
SCHEMBL29408235 0.81 PTGDR2 (0.63) HTTTDP1PTGDR2MEN1KMT2A
SCHEMBL10933113 0.81 PTGDR2 (0.63) HTTTDP1PTGDR2MEN1KMT2A
SCHEMBL7112800 0.80 AKR1C3 (0.49) TDP1AKR1C3AKR1C2ALDH1A1ABCG2
SCHEMBL3788452 0.80 MAPT (0.54) HTTTDP1PTGDR2AKR1C3AKR1C2
SCHEMBL2650078 0.80 NPC1 (0.45) AKR1C3AKR1C2MEN1KMT2AALDH1A1
SCHEMBL1812722 0.79 KDM1A (0.49) PTGDR2ALDH1A1KITACLYSTK10
SCHEMBL4974725 0.78 AR (0.52) PTGDR2KITACLYSTK10SLK
SCHEMBL28254988 0.77 VCAM1 (0.50) HTTTDP1PTGDR2MEN1KMT2A
SCHEMBL6435365 0.77 TSHR (0.53) TDP1MAPTALDH1A1LMNASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1641465-B1 COMBINATIONS OF AN ARYL ANILINE BETA-2 ADRENERGIC RECEPTOR AGONIST AND A CORTICOSTEROID THERAVANCE INC (US) 2009-11-04 — — EP disclosed
US-7582765-B2 Aryl aniline β2 adrenergic receptor agonists THERAVANCE, INC. (US) 2009-09-01 — — US disclosed
US-7553971-B2 Aryl aniline β2 adrenergic receptor agonists THERAVANCE, INC. (US) 2009-06-30 — — US disclosed
EP-1446379-B1 ARYL ANILINE BETA-2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE INC (US) 2009-04-29 — — EP disclosed
US-20070225329-A1 Aryl aniline beta2 adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2007-09-27 — — US disclosed
US-7125892-B2 Aryl aniline β2 adrenergic receptor agonists THERAVANCE, INC. (US) 2006-10-24 — — US disclosed
CN-1280259-C Arylanilines beta-2 adrenergic receptor agonists THERAVANCE INC (US) 2006-10-18 — — CN disclosed
US-20060178410-A1 Preparation of N-{2-[4-(3-phenyl-4-methoxyphenyl)aminophenyl]ethyl}-2-hydroxy-2-(3-hydroxymethyl-4-hydroxyphenyl)ethylamine, for example; for the treatment of pulmonary diseases such as asthma and chronic obstructive pulmonary disease THERAVANCE BIOPHARMA R&D IP, LLC 2006-08-10 — — US disclosed
EP-1641465-A2 COMBINATIONS OF AN ARYL ANILINE BETA-2 ADRENERGIC RECEPTOR AGONIST AND A CORTICOSTEROID Theravance, Inc. (US) 2006-04-05 — — EP disclosed
WO-2005025555-A2 COMBINATIONS OF AN ARYL ANILINE BETA-2 ADRENERGIC RECEPTOR AGONIST AND A CORTICOSTEROID THERAVANCE, INC. (US) 2005-03-24 — — WO disclosed
CN-1585742-A Arylanilines beta-2 adrenergic receptor agonists THERAVANCE INC (US) 2005-02-23 — — CN disclosed
EP-1446379-A1 ARYL ANILINE BETA-2 ADRENERGIC RECEPTOR AGONISTS Theravance, Inc. (US) 2004-08-18 — — EP disclosed
US-20040063755-A1 Aryl aniline beta2 adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2004-04-01 — — US disclosed
US-6670376-B1 Asthma or chronic obstructive pulmonary disease; pre-term labor, neurological and cardiac disorders, inflammation; N-(2-(4-(3-phenyl-4-methoxyphenyl) aminophenyl)ethyl)-(R)-2-hydroxy-2-(3- hydroxymethyl-4-hydroxyphenyl)ethylamine THERAVANCE, INC. 2003-12-30 — — US disclosed
US-20030229058-A1 Aryl aniline beta2 adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2003-12-11 — — US disclosed
WO-2003042164-A1 ARYL ANILINE BETA-2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC (US) 2003-05-22 — — 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 (4 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-20070225329-A1 Aryl aniline beta2 adrenergic receptor agonists ADRB2, ADRB3, ADRB1 HTT 3363/4885TDP1 3903/4885PTGDR2 148/4885
US-20040063755-A1 Aryl aniline beta2 adrenergic receptor agonists ADRB2, ADRB1, ADRB3 HTT 3563/4885TDP1 2866/4885PTGDR2 232/4885
US-20060178410-A1 Preparation of N-{2-[4-(3-phenyl-4-methoxyphenyl)aminophenyl]ethyl}-2-hydroxy-2-(3-hydroxymethyl-4-hydroxyphenyl)ethylamine, for example; for the treatment of pulmonary diseases such as asthma and chronic obstructive pulmonary disease ADRB2, ADRB3, ADRA2C HTT 2101/4885TDP1 4493/4885PTGDR2 67/4885
US-20030229058-A1 Aryl aniline beta2 adrenergic receptor agonists ADRB2, ADRB1, ADRB3 HTT 3493/4885TDP1 2675/4885PTGDR2 218/4885

“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.