SCHEMBL5899112

SCHEMBL5899112

CC(=O)Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TBXA2R P21731 11/20 1.00
ADRB2 P07550 10/20 1.00
DRD2 P14416 2/20 0.62
DRD4 P21917 2/20 0.62
MEN1 O00255 1/20 0.62
ABL1 P00519 1/20 0.62
ALPL P05186 1/20 0.62
GAA P10253 1/20 0.62
KMT2A Q03164 1/20 0.62
RIN1 Q13671 1/20 0.62
ADRB1 P08588 2/20 0.61
ADRB3 P13945 1/20 0.61
KDM1A O60341 1/20 0.59

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
SCHEMBL5899104 0.87 ADRB2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
SCHEMBL5899114 0.87 ADRB2 (0.76) TBXA2RADRB2GAAADRB1ADRB3
SCHEMBL5899119 0.86 ADRB2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
SCHEMBL5899094 0.79 ADRB2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
SCHEMBL16602137 0.78 DRD2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
SCHEMBL29375567 0.78 DRD2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
SCHEMBL221137 0.78 DRD2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
SCHEMBL29373547 0.78 DRD2 (1.00) TBXA2RADRB2DRD2DRD4MEN1
Hydrochloric Acid SCHEMBL5899124 0.78 TBXA2R (0.98) TBXA2RADRB2DRD2DRD4MEN1
Bromide SCHEMBL3276906 0.76 DRD2 (0.97) TBXA2RADRB2DRD2DRD4MEN1

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-7119103-B2 β3-Adrenoreceptor agonists, agonist compositions and methods of using MOLECULAR DESIGN INTERNATIONAL, INC. (US) 2006-10-10 US disclosed
US-20050096347-A1 Beta3-Adrenoreceptor agonists, agonist compositions and methods of using MOLECULAR DESIGN INTERNATIONAL, INC. 2005-05-05 US disclosed
US-6825213-B2 NITROGEN COMPOUNDS SUCH AS 1-(4-AMINO-3,5-DIIODOBENZYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE, USED AS ADRENERGIC STIMULANTS FOR PROPHYLAXIS OF METABOLIC DISORDERS; OBESITY MOLECULAR DESIGN INTERNATIONAL, INC. 2004-11-30 US disclosed
US-20040019079-A1 Beta3-Adrenoreceptor agonists, agonist compositions and methods of using FELLER DENNIS R (US) 2004-01-29 US disclosed
EP-1023269-A4 BETA3-ADRENORECEPTOR AGONISTS, AGONIST COMPOSITIONS AND METHODS OF USING MOLECULAR DESIGN INT (US) 2001-06-27 EP disclosed
EP-1023269-A1 BETA3-ADRENORECEPTOR AGONISTS, AGONIST COMPOSITIONS AND METHODS OF USING MOLECULAR DESIGN INTERNATIONAL, INC. (US) 2000-08-02 EP disclosed
WO-1999016752-A1 β3-ADRENORECEPTOR AGONISTS, AGONIST COMPOSITIONS AND METHODS OF USING MOLECULAR DESIGNS INTERNATIONAL, INC. (US) 1999-04-08 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 (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-20050096347-A1 Beta3-Adrenoreceptor agonists, agonist compositions and methods of using ADRB3, ADRB1, ADRB2 TBXA2R 29/4885ADRB2 3/4885DRD2 666/4885
US-20040019079-A1 Beta3-Adrenoreceptor agonists, agonist compositions and methods of using ADRB3, ADRB1, ADRB2 TBXA2R 30/4885ADRB2 3/4885DRD2 678/4885

“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.