SCHEMBL979221

SCHEMBL979221

O=C(Cc1ccc(CC(C(=O)OCC(Cl)(Cl)Cl)S(=O)(=O)CCc2ccc(F)cc2)cc1)OCc1ccc(C(F)(F)F)cc1

nearest known ligand 0.78

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 13/20 0.78
PPARG P37231 12/20 0.78
NOS3 P29474 1/20 0.35
NOS1 P29475 1/20 0.35
NOS2 P35228 1/20 0.35
KMT2A Q03164 3/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
MEN1 O00255 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
HDAC1 Q13547 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
ALDH1A1 P00352 1/20 0.32
MAPK1 P28482 1/20 0.32

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
SCHEMBL979860 0.88 PPARA (1.00) PPARAPPARGNOS3NOS1NOS2
SCHEMBL982232 0.83 PPARA (0.55) PPARAPPARGALDH1A1
SCHEMBL978056 0.71 PPARA (1.00) PPARAPPARG
SCHEMBL27808365 0.67 PPARA (0.64) PPARAPPARGALDH1A1
SCHEMBL28471834 0.66 PPARG (0.54) PPARAPPARGKMT2AL3MBTL1MEN1
SCHEMBL8340762 0.64 ALDH1A1 (0.53) PPARAPPARGKMT2AL3MBTL1MEN1
SCHEMBL1397876 0.64 PPARG (0.47) PPARAPPARGNOS3NOS1NOS2
SCHEMBL30678949 0.63 HDAC1 (0.41) PPARAPPARGHDAC1HDAC8ALDH1A1
SCHEMBL979791 0.63 PPARG (0.75) PPARAPPARGL3MBTL1ALDH1A1MAPK1
SCHEMBL980260 0.63 PPARG (0.75) PPARAPPARGL3MBTL1ALDH1A1MAPK1

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 8 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 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
EP-2125711-B1 3-PHENYLPROPIONIC ACID DERIVATIVES AND THEIR USE IN THE TREATMENT OF INFLAMMATORY BOWEL DISEASE ALBIREO AB (SE) 2013-11-06 EP 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 PPARA 25/4885PPARG 35/4885NOS3 374/4885
US-20140303175-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease TPMT, FABP2, PTGES3 PPARA 19/4885PPARG 25/4885NOS3 298/4885
US-20110166157-A1 2-Substituted-3-Phenylpropionic Acid Derivatives and Their Use in the Treatment of Inflammatory Bowel Disease TPMT, FABP2, PTGES3 PPARA 19/4885PPARG 25/4885NOS3 298/4885

“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.