SCHEMBL4864487

SCHEMBL4864487

OCc1cc(C(O)CNCC2CCCC(CNCC(O)c3ccc(O)c(CO)c3)C2)ccc1O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 18/20 1.00
▸ ADRB1 P08588 5/20 0.53
▸ CYP1A2 P05177 1/20 0.53
▸ CYP2D6 P10635 1/20 0.53
▸ TSHR P16473 1/20 0.53
▸ NFKB1 P19838 1/20 0.53
▸ HIF1A Q16665 1/20 0.53
▸ TDP1 Q9NUW8 1/20 0.52
▸ ADRA1D P25100 1/20 0.49
▸ ADRB3 P13945 1/20 0.48

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
SCHEMBL5377643 0.91 ADRB2 (0.83) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL4868323 0.77 ADRB2 (1.00) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL4868288 0.77 ADRB2 (1.00) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL15677514 0.76 ADRB2 (0.73) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL4868791 0.76 ADRB2 (0.87) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL9157212 0.76 ADRB2 (0.60) ADRB2ADRB1CYP1A2CYP2D6TSHR
Methane SCHEMBL5000046 0.75 ADRB2 (0.85) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL7724542 0.75 ADRB2 (1.00) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL4122824 0.75 ADRB2 (0.71) ADRB2ADRB1CYP1A2CYP2D6TSHR
SCHEMBL11744855 0.75 ADRB2 (1.00) ADRB2ADRB1CYP1A2CYP2D6TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080269344-A1 Beta2-Adrenergic Receptor Agonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-10-30 — — US disclosed
US-7427639-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2008-09-23 — — US disclosed
US-20070179179-A1 Beta2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2007-08-02 — — US disclosed
US-7211695-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2007-05-01 — — US disclosed
US-7105701-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2006-09-12 — — US disclosed
US-20060183918-A1 Beta 2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2006-08-17 — — US disclosed
US-6919482-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2005-07-19 — — US disclosed
US-20040186080-A1 Beta 2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2004-09-23 — — US disclosed
US-6713651-B1 RESPIRATORY AND NERVOUS SYSTEM DISORDERS, PREMATURE LABOR THERAVANCE, INC. 2004-03-30 — — US disclosed
US-6683115-B2 A MULTIBINDING COMPOUND CONTAINING A LINKER AND A LIGAND, USEFUL FOR TREATING RESPIRATORY DISEASES SUCH AS ASTHMA AND CHRONIC BRONCHITIS, AND ARE ALSO USEFUL IN THE TREATMENT OF NERVOUS SYSTEM INJURY AND PREMATURE LABOR THERAVANCE, INC. 2004-01-27 — — US disclosed
US-6576793-B1 β2-adrenergic receptor agonists THERAVANCE, INC. 2003-06-10 — — US disclosed
US-6541669-B1 Multibinding amine compounds which are beta 2 adrenergic receptor agonists useful in treatment and prevention of respiratory diseases such as asthma, bronchitis THERAVANCE, INC. 2003-04-01 — — US disclosed
EP-1235787-A1 $g(b)2-ADRENERGIC RECEPTOR AGONISTS Theravance, Inc. (US) 2002-09-04 — — EP disclosed
US-20020055651-A1 Beta2-adrenergic receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2002-05-09 — — US disclosed
WO-2001042193-A1 β2-ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2001-06-14 — — WO disclosed
EP-1019075-A4 $g(b)2-ADRENERGIC RECEPTOR AGONISTS ADVANCED MEDICINE INC (US) 2000-12-13 — — EP disclosed
EP-1019075-A1 $g(b)2-ADRENERGIC RECEPTOR AGONISTS Advanced Medicine, Inc. (US) 2000-07-19 — — EP disclosed
WO-1999064035-A1 β2-ADRENERGIC RECEPTOR AGONISTS ADVANCED MEDICINE, INC. (US) 1999-12-16 — — 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 (5 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-20040186080-A1 Beta 2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRB1 2/4885CYP1A2 757/4885
US-20020055651-A1 Beta2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRB1 2/4885CYP1A2 659/4885
US-20060183918-A1 Beta 2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRB1 2/4885CYP1A2 666/4885
US-20080269344-A1 Beta2-Adrenergic Receptor Agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRB1 2/4885CYP1A2 601/4885
US-20070179179-A1 Beta2-adrenergic receptor agonists ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRB1 2/4885CYP1A2 601/4885

“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.

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