SCHEMBL6504573

SCHEMBL6504573

CC(C)(CCCCC[S+]([O-])CCCCCC(C)(C)OP(=O)(O)O)OP(=O)(O)O

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
SMPD1 P17405 5/20 0.42
GGPS1 O95749 6/20 0.32
S1PR2 O95136 1/20 0.31
S1PR4 O95977 1/20 0.31
S1PR1 P21453 1/20 0.31
S1PR3 Q99500 1/20 0.31
FDPS P14324 9/20 0.31
LPAR1 Q92633 1/20 0.30
LPAR3 Q9UBY5 1/20 0.30

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
SCHEMBL6503879 0.98 SMPD1 (0.40) SMPD1
SCHEMBL6699834 0.91 SMPD1 (0.36) SMPD1
SCHEMBL7169209 0.88 SMPD1 (0.36) SMPD1
SCHEMBL13095381 0.85 SMPD1 (0.53) SMPD1GGPS1S1PR2S1PR4S1PR1
SCHEMBL6690646 0.85 SMPD1 (0.33) SMPD1FDPS
SCHEMBL6510545 0.84 SMPD1 (0.34) SMPD1FDPS
SCHEMBL7210763 0.82 SMPD1 (0.39) SMPD1S1PR2S1PR4S1PR1S1PR3
SCHEMBL6898367 0.82 SMPD1 (0.30) SMPD1
SCHEMBL6694650 0.81 SMPD1 (0.31) SMPD1
SCHEMBL7210769 0.81 SMPD1 (0.32) SMPD1

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2004531459-A 2004-10-14 JP claimed
US-20040122091-A1 Sulfoxide and bis-sulfoxide compounds and compositions for cholesterol management and related uses ESPERION THERAPEUTICS, INC. 2004-06-24 US claimed
US-6673780-B2 SUCH AS 4-(4-(3-HYDROXY-3-METHYL-BUTANE-1-SULFINYLMETHYL)-PHENYLMETHANESULFINYL)-2 -METHYL-BUTAN1-OL FOR TREATING AND PREVENTING CARDIOVASCULAR DISEASES, DYSLIPIDEMIAS, DYSPROTEINEMIAS, AND GLUCOSE METABOLISM DISORDERS ESPERION THERAPEUTICS, INC. 2004-01-06 US claimed
EP-1366024-A2 SULFOXIDE AND BIS-SULFOXIDE COMPOUNDS AND COMPOSITIONS FOR CHOLESTEROL MANAGEMENT AND RELATED USES Esperion Therapeutics Inc. (US) 2003-12-03 EP claimed
US-20030022865-A1 Sulfoxide and bis-sulfoxide compounds and compositions for cholesterol management and related uses ESPERION THERAPEUTICS, INC. 2003-01-30 US claimed
WO-2002030882-A2 SULFOXIDE AND BIS-SULFOXIDE COMPOUNDS AND COMPOSITIONS FOR CHOLESTEROL MANAGEMENT AND RELATED USES ESPERION THERAPEUTICS, INC. (US) 2002-04-18 WO claimed
WO-2005047236-A1 SULFOXIDE AND BIS-SULFOXIDE COMPOUNDS AND COMPOSITIONS FOR CHOLESTEROL MANAGEMENT AND RELATED USES ESPERION THERAPEUTICS, INC. (US) 2005-05-26 WO disclosed
EP-1366024-A2 SULFOXIDE AND BIS-SULFOXIDE COMPOUNDS AND COMPOSITIONS FOR CHOLESTEROL MANAGEMENT AND RELATED USES Esperion Therapeutics Inc. (US) 2003-12-03 EP disclosed
WO-2002030882-A2 SULFOXIDE AND BIS-SULFOXIDE COMPOUNDS AND COMPOSITIONS FOR CHOLESTEROL MANAGEMENT AND RELATED USES ESPERION THERAPEUTICS, INC. (US) 2002-04-18 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 (2 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-20040122091-A1 Sulfoxide and bis-sulfoxide compounds and compositions for cholesterol management and related uses NR1H2, NR1H3, APOB SMPD1 680/4885GGPS1 578/4885S1PR2 1017/4885
US-20030022865-A1 Sulfoxide and bis-sulfoxide compounds and compositions for cholesterol management and related uses NR1H2, NR1H3, APOB SMPD1 680/4885GGPS1 578/4885S1PR2 1017/4885

“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.