SCHEMBL4985803

SCHEMBL4985803

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

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.35
ALOX5 P09917 5/20 0.33
PTGES O14684 3/20 0.33
PPARG P37231 3/20 0.33
PTGS2 P35354 2/20 0.33
MTNR1A P48039 1/20 0.32
MTNR1B P49286 1/20 0.32
LMNA P02545 1/20 0.32
HTT P42858 1/20 0.32
AKR1C3 P42330 1/20 0.32
AKR1C2 P52895 1/20 0.32
ADORA3 P0DMS8 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
SQSTM1 Q13501 1/20 0.31
KEAP1 Q14145 1/20 0.31
NFE2L2 Q16236 1/20 0.31
KDM4E B2RXH2 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
SCHEMBL4994037 0.94 TSHR (0.36) TSHRALOX5PTGESPPARGPTGS2
SCHEMBL4986241 0.88 TSHR (0.34) TSHRALOX5PTGESPPARGPTGS2
SCHEMBL4987368 0.87 PTGS2 (0.36) ALOX5PTGESPPARGPTGS2LMNA
SCHEMBL4981600 0.87 TSHR (0.38) TSHRPPARGPTGS2LMNAHTT
SCHEMBL4991441 0.86 PPARG (0.44) TSHRALOX5PTGESPPARGMTNR1A
SCHEMBL4989953 0.86 TSHR (0.44) TSHRALOX5PTGESPPARGPTGS2
SCHEMBL4994757 0.84 PTGES (0.41) ALOX5PTGESPPARGPTGS2AKR1C3
SCHEMBL4987323 0.84 TSHR (0.36) TSHRALOX5PTGESPPARGPTGS2
SCHEMBL4992692 0.84 PTGES (0.44) ALOX5PTGESPPARGPTGS2KMT2A
SCHEMBL4984155 0.83 PPARG (0.34) TSHRALOX5PTGESPPARGPTGS2

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 2889/4885ALOX5 4584/4885PTGES 1711/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A TSHR 3360/4885ALOX5 4087/4885PTGES 1056/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A TSHR 3138/4885ALOX5 4324/4885PTGES 1514/4885

“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.