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Sugi Predict / Compounds / SCHEMBL308719

SCHEMBL308719

SCHEMBL308719

COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(CC(N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TPH1 P17752 20/20 1.00
▸ TPH2 Q8IWU9 11/20 1.00
▸ ADORA3 P0DMS8 2/20 0.55
▸ SLC6A2 P23975 2/20 0.55
▸ AGTR1 P30556 2/20 0.55
▸ SLC6A4 P31645 2/20 0.55
▸ CCKAR P32238 2/20 0.55
▸ SLC6A3 Q01959 2/20 0.55
▸ F2 P00734 1/20 0.55
▸ ESR1 P03372 1/20 0.55
▸ DRD1 P21728 1/20 0.55
▸ PTGS1 P23219 1/20 0.55
▸ PTGS2 P35354 1/20 0.55
▸ DRD3 P35462 1/20 0.55
▸ MLNR O43193 1/20 0.47
▸ NR3C1 P04150 1/20 0.47
▸ ADRA2B P18089 1/20 0.47
▸ ADRA2C P18825 1/20 0.47
▸ MC3R P41968 1/20 0.47
▸ HTR3A P46098 1/20 0.47

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
SCHEMBL308718 1.00 TPH1 (1.00) TPH1TPH2ADORA3SLC6A2AGTR1
SCHEMBL2364480 1.00 TPH1 (1.00) TPH1TPH2ADORA3SLC6A2AGTR1
SCHEMBL29391423 1.00 TPH1 (1.00) TPH1TPH2ADORA3SLC6A2AGTR1
SCHEMBL13878219 1.00 TPH1 (1.00) TPH1TPH2ADORA3SLC6A2AGTR1
SCHEMBL870345 1.00 TPH1 (1.00) TPH1TPH2ADORA3SLC6A2AGTR1
SCHEMBL870344 1.00 TPH1 (1.00) TPH1TPH2ADORA3SLC6A2AGTR1
Fumaric Acid SCHEMBL2927924 0.96 TPH1 (0.93) TPH1TPH2ADORA3SLC6A2AGTR1
Maleic Acid SCHEMBL2720175 0.96 TPH1 (0.93) TPH1TPH2ADORA3SLC6A2AGTR1
Fumaric Acid SCHEMBL2927928 0.96 TPH1 (0.93) TPH1TPH2ADORA3SLC6A2AGTR1
SCHEMBL12128916 0.94 TPH1 (0.89) TPH1TPH2ADORA3SLC6A2AGTR1

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 71 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130303763-A1 METHODS AND COMPOSITIONS FOR THE TREATMENT OF NECROTIZING ENTEROCOLITIS LEXICON PHARMACEUTICALS, INC. 2013-11-14 — — US claimed
US-20130274261-A1 METHODS FOR TREATING PULMONARY HYPERTENSION LEXICON PHARMACEUTICALS, INC. 2013-10-17 — — US claimed
US-8410121-B2 Methods of treating pulmonary hypertension LEXICON PHARMACEUTICALS, INC. (US) 2013-04-02 — — US claimed
EP-1984344-B1 MULTICYCLIC AMINO ACID DERIVATIVES AND METHODS OF THEIR USE LEXICON PHARMACEUTICALS INC (US) 2012-09-26 — — EP claimed
US-8093291-B2 Methods of using and compositions comprising tryptophan hydroxylase inhibitors LEXICON PHARMACEUTICALS, INC. (US) 2012-01-10 — — US claimed
US-20110263601-A1 METHODS OF TREATING ULCERATIVE COLITIS LEXICON PHARMACEUTICALS, INC. 2011-10-27 — — US claimed
US-20110112094-A1 Methods of Treating Pulmonary Hypertension TERSERA THERAPEUTICS LLC 2011-05-12 — — US claimed
US-7875622-B2 administering to a patient A therapeutically effective amounts of an endothelin receptor antagonist e.g. ambrisentan, bosentan etc. and (S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxybiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid to treat pulmonary hypertension LEXICON PHARMACEUTICALS, INC. (US) 2011-01-25 — — US claimed
EP-2231618-A1 SOLID FORMS OF (S)-2-AMINO-3-(4-(2-AMINO-6-((R)-2,2,2-TRIFLUORO-1-(3'-METHOXYBIPHENYL-4-YL)ETHOXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID AND METHODS OF THEIR USE Lexicon Pharmaceuticals, Inc. (US) 2010-09-29 — — EP claimed
US-7723345-B2 Multicyclic amino acid derivatives and methods of their use LEXICON PHARMACEUTICALS, INC. (US) 2010-05-25 — — US claimed
JP-2009522265-A — — 2009-06-11 — — JP claimed
US-20090099206-A1 SOLID FORMS OF (S)-2-AMINO-3-(4-(2-AMINO-6-((R)-2,2,2-TRIFLUORO-1-(3'-METHOXYBIPHENYL-4-YL)ETHOXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID AND METHODS OF THEIR USE LEXICON PHARMACEUTICALS, INC. 2009-04-16 — — US claimed
WO-2009048864-A1 SOLID FORMS OF (S)-2-AMINO-3-(4-(2-AMINO-6-((R)-2,2,2-TRIFLUORO-1-(3'-METHOXYBIPHENYL-4-YL)ETHOXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID AND METHODS OF THEIR USE LEXICON PHARMACEUTICALS, INC. (US) 2009-04-16 — — WO claimed
US-20090054308-A1 Methods and Compositions for Treating Pulmonary Hypertension and Related Diseases and Disorders TERSERA THERAPEUTICS LLC 2009-02-26 — — US claimed
EP-1984344-A2 MULTICYCLIC AMINO ACID DERIVATIVES AND METHODS OF THEIR USE Lexicon Pharmaceuticals, Inc. (US) 2008-10-29 — — EP claimed
US-20070191370-A1 Multicyclic amino acid derivatives and methods of their use TERSERA THERAPEUTICS LLC 2007-08-16 — — US claimed
WO-2007089335-A2 MULTICYCLIC AMINO ACID DERIVATIVES AND METHODS OF THEIR USE LEXICON PHARMACEUTICAL INC. (US) 2007-08-09 — — WO claimed
US-11028104-B2 Xanthine derivatives, their use as a medicament, and pharmaceutical preparations comprising the same Max-Delbrück-Centrum für Molekulare Medizin (DE) 2021-06-08 — — US disclosed
US-20090099206-A1 SOLID FORMS OF (S)-2-AMINO-3-(4-(2-AMINO-6-((R)-2,2,2-TRIFLUORO-1-(3'-METHOXYBIPHENYL-4-YL)ETHOXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID AND METHODS OF THEIR USE LEXICON PHARMACEUTICALS, INC. 2009-04-16 — — US disclosed
US-20090048280-A1 Process for the preparation of substituted phenylalanines TERSERA THERAPEUTICS LLC 2009-02-19 — — 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 (9 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-20090054308-A1 Methods and Compositions for Treating Pulmonary Hypertension and Related Diseases and Disorders TPH1, PAH, TPH2 TPH1 1/4885TPH2 3/4885ADORA3 567/4885
US-20130274261-A1 METHODS FOR TREATING PULMONARY HYPERTENSION TPH1, TPH2, PTGIS TPH1 1/4885TPH2 2/4885ADORA3 506/4885
US-20090099206-A1 SOLID FORMS OF (S)-2-AMINO-3-(4-(2-AMINO-6-((R)-2,2,2-TRIFLUORO-1-(3'-METHOXYBIPHENYL-4-YL)ETHOXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID AND METHODS OF THEIR USE PCCA, ANXA6, CPS1 TPH1 2318/4885TPH2 1196/4885ADORA3 690/4885
US-20070191370-A1 Multicyclic amino acid derivatives and methods of their use AADAT, HNMT, TPH1 TPH1 3/4885TPH2 4/4885ADORA3 240/4885
US-20110112094-A1 Methods of Treating Pulmonary Hypertension TPH1, TPH2, PTGIS TPH1 1/4885TPH2 2/4885ADORA3 536/4885
US-20110263601-A1 METHODS OF TREATING ULCERATIVE COLITIS TPH2, TPH1, HNMT TPH1 2/4885TPH2 1/4885ADORA3 734/4885
US-11028104-B2 Xanthine derivatives, their use as a medicament, and pharmaceutical preparations comprising the same TPH1, XDH, TPH2 TPH1 1/4885TPH2 3/4885ADORA3 244/4885
US-20090048280-A1 Process for the preparation of substituted phenylalanines PAH, TYR, NPEPPS TPH1 28/4885TPH2 64/4885ADORA3 2374/4885
US-20130303763-A1 METHODS AND COMPOSITIONS FOR THE TREATMENT OF NECROTIZING ENTEROCOLITIS TPH1, TPH2, VIP TPH1 1/4885TPH2 2/4885ADORA3 947/4885

“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.