SCHEMBL978871

SCHEMBL978871

O=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCCc1ccccc1C(F)(F)F

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PPARG P37231 17/20 1.00
PPARA Q07869 17/20 1.00
HDAC1 Q13547 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
ALDH1A1 P00352 1/20 0.40
GAA P10253 1/20 0.40
SIRT2 Q8IXJ6 1/20 0.38

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
SCHEMBL979058 0.89 PPARG (1.00) PPARGPPARAALDH1A1GAASIRT2
SCHEMBL978747 0.81 PPARG (1.00) PPARGPPARAALDH1A1
SCHEMBL977475 0.81 PPARG (1.00) PPARGPPARAALDH1A1
SCHEMBL11864635 0.79 PPARG (0.76) PPARGPPARAALDH1A1GAA
SCHEMBL979305 0.79 PPARG (1.00) PPARGPPARAALDH1A1SIRT2
SCHEMBL978870 0.78 PPARG (0.64) PPARGPPARAHDAC1HDAC8SIRT2
SCHEMBL980101 0.78 PPARG (1.00) PPARGPPARA
SCHEMBL5312651 0.75 PPARG (0.61) PPARGPPARAALDH1A1GAA
SCHEMBL978588 0.74 PPARG (1.00) PPARGPPARAALDH1A1GAA
SCHEMBL38663410 0.72 PPARG (0.57) PPARGPPARAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9181181-B2 2-substituted-3-phenylpropionic acid derivatives and their use in the treatment of inflammatory bowel disease ALBIREO AB (SE) 2015-11-10 US claimed
US-20140303175-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease ALBIREO AB (SE) 2014-10-09 US claimed
US-8785681-B2 2-substituted-3-phenylpropionic acid derivatives and their use in the treatment of inflammatory bowel disease ALBIREO AB (SE) 2014-07-22 US claimed
US-20110166157-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease ALBIREO AB (SE) 2011-07-07 US claimed
US-20110021534-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE ALBIREO AB (SE) 2011-01-27 US claimed
EP-2125711-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE Albireo Ab (SE) 2009-12-02 EP claimed
WO-2008108735-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE ALBIREO AB (SE) 2008-09-12 WO claimed
US-9181181-B2 2-substituted-3-phenylpropionic acid derivatives and their use in the treatment of inflammatory bowel disease ALBIREO AB (SE) 2015-11-10 US disclosed
US-20140303175-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease ALBIREO AB (SE) 2014-10-09 US disclosed
US-8785681-B2 2-substituted-3-phenylpropionic acid derivatives and their use in the treatment of inflammatory bowel disease ALBIREO AB (SE) 2014-07-22 US disclosed
US-20110166157-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease ALBIREO AB (SE) 2011-07-07 US disclosed
US-20110021534-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE ALBIREO AB (SE) 2011-01-27 US disclosed
EP-2125711-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE Albireo Ab (SE) 2009-12-02 EP disclosed
WO-2008108735-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE ALBIREO AB (SE) 2008-09-12 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 (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-20110021534-A1 2 -SUBSTITUTED- 3 -PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE TPMT, FABP2, PTGES2 PPARG 35/4885PPARA 25/4885HDAC1 2162/4885
US-20140303175-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease TPMT, FABP2, PTGES3 PPARG 25/4885PPARA 19/4885HDAC1 2138/4885
US-20110166157-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease TPMT, FABP2, PTGES3 PPARG 25/4885PPARA 19/4885HDAC1 2138/4885

“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.