SCHEMBL9328279

SCHEMBL9328279

COC(=O)CC[S+]([O-])c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 8/20 0.48
PTGS1 P23219 2/20 0.43
GAA P10253 3/20 0.41
CA2 P00918 3/20 0.41
CA1 P00915 2/20 0.41
ALDH1A1 P00352 2/20 0.41
TDP1 Q9NUW8 1/20 0.41
GLRA3 O75311 1/20 0.40
GLRB P48167 1/20 0.40
KMT2A Q03164 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
MEN1 O00255 1/20 0.38
GALR3 O60755 1/20 0.38
HTT P42858 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
LMNA P02545 1/20 0.38
RECQL P46063 1/20 0.38
POLB P06746 1/20 0.37
TYR P14679 1/20 0.37
ALOX5 P09917 1/20 0.37

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
SCHEMBL9326943 0.85 GLRA3 (0.46) VCAM1PTGS1GAACA2CA1
SCHEMBL10357684 0.76 CA2 (0.44) GAACA2CA1ALDH1A1TDP1
SCHEMBL7698176 0.76 HDAC3 (0.47) GAAALDH1A1KMT2ASMN1; SMN2MEN1
SCHEMBL10357467 0.73 GPR55 (0.39) VCAM1GAACA2CA1ALDH1A1
SCHEMBL490767 0.73 GAA (0.67) VCAM1PTGS1GAACA2CA1
SCHEMBL10357689 0.72 GLRA3 (0.37) VCAM1GAACA2CA1ALDH1A1
Methane SCHEMBL9226524 0.72 GAA (0.65) VCAM1PTGS1GAACA2CA1
SCHEMBL7647695 0.72 GAA (0.65) VCAM1PTGS1GAACA2CA1
SCHEMBL9774992 0.72 PTGS1 (0.57) VCAM1PTGS1GAACA2CA1
SCHEMBL6858351 0.71 HSP90AB1 (0.59) VCAM1PTGS1GAACA2CA1

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
EP-0293900-B1 Phenolic thioethers, sulfoxides, and disulfides as inhibitors of 5-lipoxygenase SEARLE & CO (US) 1994-03-16 EP claimed
US-5002967-A Phenolic thioethers, sulfoxides, and disulfides as inhibitors of 5-lipoxygenase G. D. SEARLE & CO. (US) 1991-03-26 US claimed
EP-0293900-A2 Phenolic thioethers, sulfoxides, and disulfides as inhibitors of 5-lipoxygenase G.D. Searle & Co. (US) 1988-12-07 EP claimed
EP-0293900-B1 Phenolic thioethers, sulfoxides, and disulfides as inhibitors of 5-lipoxygenase SEARLE & CO (US) 1994-03-16 EP disclosed
EP-0339688-B1 HYDROXYPHENYLTHIOALKYLKETONES G.D. Searle & Co. (US) 1993-03-10 EP disclosed
US-5047593-A Antiinflammatory And Antiallergy Agents G. D. SEARLE & CO. (US) 1991-09-10 US disclosed
US-5002967-A Phenolic thioethers, sulfoxides, and disulfides as inhibitors of 5-lipoxygenase G. D. SEARLE & CO. (US) 1991-03-26 US disclosed
EP-0339688-A1 Hydroxyphenylthioalkylketones G.D. Searle & Co. (US) 1989-11-02 EP disclosed
US-4857558-A ANTIINFLAMMATORY AGENTS AND-OR ANTIALLERGENS G. D. SEARLE & CO. (US) 1989-08-15 US disclosed
EP-0293900-A2 Phenolic thioethers, sulfoxides, and disulfides as inhibitors of 5-lipoxygenase G.D. Searle & Co. (US) 1988-12-07 EP disclosed
EP-0218782-A1 Lipoxygenase-inhibiting composition and hydroxyphenylthioalkylcarbonyl compounds G.D. Searle & Co. (US) 1987-04-22 EP disclosed