SCHEMBL1888807

SCHEMBL1888807

O=C(O)CC(c1ccccc1)c1ncncn1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABBR2 O75899 1/20 0.44
GABBR1 Q9UBS5 1/20 0.44
FFAR1 O14842 1/20 0.43
CYP2C19 P33261 2/20 0.41
ALPL P05186 1/20 0.41
ALOX15 P16050 1/20 0.41
CTSA P10619 2/20 0.40
HMOX2 P30519 1/20 0.39
TBXAS1 P24557 1/20 0.38
PNP P00491 1/20 0.37
MAPT P10636 1/20 0.37
HTT P42858 2/20 0.37
LMNA P02545 2/20 0.37
HPGD P15428 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
CPA1 P15085 2/20 0.37
CPB1 P15086 1/20 0.37
CPA3 P15088 1/20 0.37
CPB2 Q96IY4 1/20 0.37

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
SCHEMBL15094793 0.79 TRPA1 (0.37) ALPLALOX15LMNAHPGDSMN1; SMN2
SCHEMBL19664706 0.78 GABBR2 (0.41) GABBR2GABBR1FFAR1CYP2C19ALPL
3,3-Diphenylpropanoic Acid SCHEMBL5283373 0.78 GABBR2 (0.59) GABBR2GABBR1FFAR1CYP2C19MAPT
3,3-Diphenylpropanoic Acid SCHEMBL66473 0.78 GABBR2 (0.59) GABBR2GABBR1FFAR1CYP2C19MAPT
3,3-Diphenylpropanoic Acid SCHEMBL5740483 0.76 GABBR2 (0.57) GABBR2GABBR1FFAR1CYP2C19MAPT
3,3-Diphenylpropanoic Acid SCHEMBL28079188 0.76 GABBR2 (0.57) GABBR2GABBR1FFAR1CYP2C19MAPT
3,3-Diphenylpropanoic Acid SCHEMBL28079326 0.76 GABBR2 (0.57) GABBR2GABBR1FFAR1CYP2C19MAPT
3,3-Diphenylpropanoic Acid SCHEMBL9100138 0.76 GABBR2 (0.57) GABBR2GABBR1FFAR1CYP2C19MAPT
SCHEMBL170301 0.76 SLC6A2 (0.55) GABBR2GABBR1FFAR1CYP2C19HMOX2
SCHEMBL3371473 0.75 GABBR2 (0.45) GABBR2GABBR1FFAR1CYP2C19ALPL

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
JP-2009522265-A 2009-06-11 JP claimed
EP-1984344-A2 MULTICYCLIC AMINO ACID DERIVATIVES AND METHODS OF THEIR USE Lexicon Pharmaceuticals, Inc. (US) 2008-10-29 EP claimed
WO-2007089335-A2 MULTICYCLIC AMINO ACID DERIVATIVES AND METHODS OF THEIR USE LEXICON PHARMACEUTICAL INC. (US) 2007-08-09 WO claimed
US-20130274261-A1 METHODS FOR TREATING PULMONARY HYPERTENSION LEXICON PHARMACEUTICALS, INC. 2013-10-17 US disclosed
US-8410121-B2 Methods of treating pulmonary hypertension LEXICON PHARMACEUTICALS, INC. (US) 2013-04-02 US disclosed
EP-2533778-A1 TRYPTOPHAN HYDROXYLASE INHIBITORS FOR THE TREATMENT OF METASTATIC BONE DISEASE Lexicon Pharmaceuticals, Inc. (US) 2012-12-19 EP disclosed
WO-2011100285-A1 TRYPTOPHAN HYDROXYLASE INHIBITORS FOR THE TREATMENT OF METASTATIC BONE DISEASE LEXICON PHARMACEUTICALS, INC. (US) 2011-08-18 WO disclosed
US-20110112094-A1 Methods of Treating Pulmonary Hypertension TERSERA THERAPEUTICS LLC 2011-05-12 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 (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-20130274261-A1 METHODS FOR TREATING PULMONARY HYPERTENSION TPH1, TPH2, PTGIS GABBR2 713/4885GABBR1 582/4885FFAR1 1811/4885
US-20110112094-A1 Methods of Treating Pulmonary Hypertension TPH1, TPH2, PTGIS GABBR2 676/4885GABBR1 537/4885FFAR1 1875/4885

“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.