SCHEMBL6533639

SCHEMBL6533639

CC(C)(CC[S+]([O-])CC[S+]([O-])CCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.46
HCAR2 Q8TDS4 1/20 0.42
KMT2A Q03164 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
MAPK1 P28482 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
SLC6A2 P23975 1/20 0.41
SLC6A3 Q01959 1/20 0.41
LMNA P02545 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.39
MEN1 O00255 1/20 0.39
HTR2C P28335 1/20 0.38
PTPRC P08575 1/20 0.38
PTPN1 P18031 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
MAPT P10636 1/20 0.38
HPGD P15428 1/20 0.38
CA12 O43570 1/20 0.38
AKR1B10 O60218 1/20 0.38

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
SCHEMBL7172655 0.87 ALDH1A1 (0.42) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6502073 0.86 ALDH1A1 (0.44) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6692619 0.86 ALDH1A1 (0.39) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6695691 0.81 ALDH1A1 (0.39) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6697288 0.81 ALDH1A1 (0.46) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6393090 0.80 ALDH1A1 (0.53) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL2152137 0.80 ALDH1A1 (0.53) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6694592 0.80 ALDH1A1 (0.45) ALDH1A1HCAR2KMT2ATDP1MAPK1
SCHEMBL6509256 0.79 ELANE (0.47) TDP1L3MBTL1MAPT
SCHEMBL20564956 0.79 ALDH1A1 (0.51) ALDH1A1HCAR2KMT2ATDP1MAPK1

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 11 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
WO-2002030882-A9 SULFOXIDE AND BIS-SULFOXIDE COMPOUNDS AND COMPOSITIONS FOR CHOLESTEROL MANAGEMENT AND RELATED USES ESPERION THERAPEUTICS INC (US) 2003-02-20 WO 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
CN-1479721-A Sulfoxide and bis-sulfoxide compounds and compositions for cholesterol therapy and related applications ͨ��ҽ�ƹ�˾ 2004-03-03 CN 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 ALDH1A1 3113/4885HCAR2 2766/4885KMT2A 2390/4885
US-20030022865-A1 Sulfoxide and bis-sulfoxide compounds and compositions for cholesterol management and related uses NR1H2, NR1H3, APOB ALDH1A1 3113/4885HCAR2 2766/4885KMT2A 2390/4885

“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.