SCHEMBL4994037

SCHEMBL4994037

CCOc1cc(CCC(C)CC(CN)C(=O)O)c(OCC)c(OCC)c1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.36
PTGS2 P35354 2/20 0.34
PPARG P37231 4/20 0.34
PTGES O14684 3/20 0.34
ALOX5 P09917 3/20 0.34
LMNA P02545 1/20 0.33
HTT P42858 1/20 0.33
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 1/20 0.33
ADORA3 P0DMS8 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
KDM4E B2RXH2 1/20 0.32
NPSR1 Q6W5P4 2/20 0.32
PPARD Q03181 1/20 0.32
PPARA Q07869 1/20 0.32
HPGD P15428 1/20 0.31

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
SCHEMBL4985803 0.94 TSHR (0.35) TSHRPTGS2PPARGPTGESALOX5
SCHEMBL4981600 0.89 TSHR (0.38) TSHRPTGS2PPARGLMNAHTT
SCHEMBL4987323 0.88 TSHR (0.36) TSHRPTGS2PPARGPTGESALOX5
SCHEMBL4991543 0.86 PTGS2 (0.37) TSHRPTGS2PPARGPTGESALOX5
SCHEMBL4994168 0.85 AKR1C3 (0.41) TSHRPTGS2PPARGPTGESALOX5
SCHEMBL4995270 0.85 PPARG (0.46) PTGS2PPARGPTGESALOX5AKR1C3
SCHEMBL4986241 0.84 TSHR (0.34) TSHRPTGS2PPARGPTGESALOX5
SCHEMBL4986562 0.83 PTGES (0.46) PTGS2PPARGPTGESALOX5LMNA
SCHEMBL4986531 0.82 PPARG (0.35) TSHRPTGS2PPARGPTGESALOX5
SCHEMBL4987368 0.82 PTGS2 (0.36) PTGS2PPARGPTGESALOX5LMNA

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 6 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
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

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 TSHR 2889/4885PTGS2 1324/4885PPARG 1820/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A TSHR 3360/4885PTGS2 948/4885PPARG 1405/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A TSHR 3138/4885PTGS2 1173/4885PPARG 1828/4885

“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.