SCHEMBL4986065

SCHEMBL4986065

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

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.41
PTGS2 P35354 3/20 0.39
LMNA P02545 1/20 0.37
HTT P42858 1/20 0.37
AKR1C3 P42330 1/20 0.36
AKR1C2 P52895 1/20 0.36
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
NPSR1 Q6W5P4 2/20 0.35
HPGD P15428 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.34
NPC1 O15118 1/20 0.34
USP2 O75604 1/20 0.34
RAB9A P51151 1/20 0.34
HSD17B10 Q99714 1/20 0.34
GAA P10253 1/20 0.34
PTGS1 P23219 1/20 0.34
ALDH1A1 P00352 1/20 0.34

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
SCHEMBL4994058 0.89 TSHR (0.39) TSHRPTGS2LMNAHTTAKR1C3
SCHEMBL4990602 0.88 TSHR (0.40) TSHRPTGS2LMNAHTTAKR1C3
SCHEMBL4983547 0.87 PTGS2 (0.40) TSHRPTGS2LMNAAKR1C3AKR1C2
SCHEMBL4987854 0.85 AKR1C3 (0.45) PTGS2LMNAAKR1C3AKR1C2KDM4E
SCHEMBL4984602 0.85 AKR1C3 (0.45) PTGS2AKR1C3AKR1C2KDM4EMEN1
SCHEMBL4981600 0.83 TSHR (0.38) TSHRPTGS2LMNAHTTAKR1C3
SCHEMBL4984353 0.81 PTGS2 (0.48) PTGS2AKR1C3AKR1C2KDM4EMEN1
SCHEMBL4994037 0.81 TSHR (0.36) TSHRPTGS2LMNAHTTAKR1C3
SCHEMBL4994190 0.81 PTGS1 (0.42) TSHRPTGS2KDM4EMEN1KMT2A
SCHEMBL4984167 0.80 TSHR (0.37) TSHRPTGS2LMNAHTTKDM4E

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 1324/4885LMNA 2822/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A TSHR 3360/4885PTGS2 948/4885LMNA 2247/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A TSHR 3138/4885PTGS2 1173/4885LMNA 2797/4885

“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.