Sugi Predict

Sugi Predict / Compounds / SCHEMBL4990602

SCHEMBL4990602

SCHEMBL4990602

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

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 2/20 0.40
▸ PTGS2 P35354 2/20 0.37
▸ ADORA3 P0DMS8 1/20 0.37
▸ LMNA P02545 1/20 0.36
▸ HTT P42858 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ PPARG P37231 1/20 0.33
▸ PPARD Q03181 1/20 0.33
▸ PPARA Q07869 1/20 0.33
▸ NPC1 O15118 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ AKR1C3 P42330 1/20 0.33
▸ AKR1C2 P52895 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ USP2 O75604 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33

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
SCHEMBL4986065 0.88 TSHR (0.41) TSHRPTGS2LMNAHTTKDM4E
SCHEMBL4986175 0.86 PTGS2 (0.39) TSHRPTGS2ADORA3LMNAKDM4E
SCHEMBL27665524 0.85 TSHR (0.41) TSHRPTGS2ADORA3LMNAHTT
SCHEMBL4994058 0.84 TSHR (0.39) TSHRPTGS2LMNAHTTKDM4E
SCHEMBL4990841 0.84 AKR1C3 (0.41) TSHRPTGS2LMNAHTTKDM4E
SCHEMBL4981326 0.84 KDM4E (0.44) PTGS2LMNAKDM4EMEN1KMT2A
SCHEMBL4990842 0.81 L3MBTL1 (0.38) TSHRPTGS2KDM4EMEN1KMT2A
SCHEMBL4991472 0.81 PTGS2 (0.47) PTGS2PPARGPPARDPPARAAKR1C3
SCHEMBL4989883 0.81 CYP1A2 (0.39) MEN1KMT2AGAA
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 1324/4885ADORA3 763/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A TSHR 3360/4885PTGS2 948/4885ADORA3 820/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A TSHR 3138/4885PTGS2 1173/4885ADORA3 664/4885

“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.