SCHEMBL4989765

SCHEMBL4989765

CC(CCC(CN)C(=O)O)c1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 4/20 0.55
RIPK1 Q13546 1/20 0.44
GRM2 Q14416 2/20 0.44
GRM3 Q14832 2/20 0.44
GABBR2 O75899 1/20 0.43
GABBR1 Q9UBS5 1/20 0.43
TRPA1 O75762 3/20 0.42
ALOX5 P09917 1/20 0.42
AOC3 Q16853 2/20 0.42
HTR2A P28223 1/20 0.41

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
SCHEMBL7455076 0.84 GRM2 (0.54) TAAR1GRM2GRM3GABBR2GABBR1
SCHEMBL4983783 0.84 ALDH1A1 (0.44)
SCHEMBL21245490 0.83 GRM8 (0.44) ALOX5
SCHEMBL4984128 0.82 GRM8 (0.43)
SCHEMBL4990067 0.80 PNMT (0.52)
SCHEMBL4993935 0.80 GABBR2 (0.49) TAAR1GRM2GRM3GABBR2GABBR1
SCHEMBL21245497 0.80 NISCH (0.43) TAAR1AOC3
SCHEMBL5325671 0.79 KIF11 (0.50) TAAR1RIPK1GRM2GRM3
Bicarbonate SCHEMBL9490583 0.77 TAAR1 (0.83) TAAR1GABBR2GABBR1TRPA1ALOX5
SCHEMBL4985838 0.77 CYP1A2 (0.55)

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-20050124668-A1 Amino acids with affinity for the alpha2delta-protein WARNER-LAMBERT COMPANY LLC 2005-06-09 US claimed
US-7388023-B2 Amino acids with affinity for the α2δ-protein WARNER-LAMBERT COMPANY LLC (US) 2008-06-17 US disclosed
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN WANER-LAMBERT COMPANY LLC (US) 2007-06-07 US disclosed
US-7179934-B2 Amino acids with affinity for the α2δ-protein WARNER-LAMBERT COMPANY LLC (US) 2007-02-20 US disclosed
EP-1667957-A2 AMINO ACIDS WITH AFFINITY FOR THE ALPHA2DELTA-PROTEIN Warner-Lambert Company LLC (US) 2006-06-14 EP disclosed
US-20050124668-A1 Amino acids with affinity for the alpha2delta-protein WARNER-LAMBERT COMPANY LLC 2005-06-09 US disclosed
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein WARNER-LAMBERT COMPANY LLC 2005-05-12 US disclosed
WO-2005030700-A2 AMINO ACIDS WITH AFFINITY FOR THE ALPHA2DELTA-PROTEIN WARNER-LAMBERT COMPANY LLC (US) 2005-04-07 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-20050124668-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, SCN1A, OPRD1 TAAR1 1437/4885RIPK1 4443/4885GRM2 302/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A TAAR1 1172/4885RIPK1 4295/4885GRM2 241/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A TAAR1 1489/4885RIPK1 4459/4885GRM2 274/4885

“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.