SCHEMBL9425883

SCHEMBL9425883

CC(C)(C)OC(=O)NC(=O)[C@H](CO)NCCCCC1CCCCC1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CTSS P25774 2/20 0.45
CTSK P43235 2/20 0.45
BCHE P06276 2/20 0.44
HDAC4 P56524 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
EPHX1 P07099 2/20 0.40
SIGMAR1 Q99720 1/20 0.40
TDP1 Q9NUW8 1/20 0.38
NAAA Q02083 3/20 0.37
NMT2 O60551 1/20 0.37
NMT1 P30419 1/20 0.37
ITGB3 P05106 1/20 0.37
ITGA2B P08514 1/20 0.37
KMT2A Q03164 1/20 0.36

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
SCHEMBL9718272 0.91 CTSS (0.47) CTSSCTSKBCHEHDAC4HDAC1
SCHEMBL9425879 0.83 CTSS (0.57) CTSSCTSKBCHEHDAC4HDAC1
SCHEMBL9718209 0.78 EPHX1 (0.48) CTSSCTSKHDAC4HDAC1HDAC6
SCHEMBL971738 0.77 BCHE (0.44) BCHEEPHX1SIGMAR1NMT2NMT1
SCHEMBL9718268 0.76 CTSS (0.60) CTSSCTSKBCHEHDAC4HDAC1
SCHEMBL4073139 0.74 EPHX1 (0.60) CTSSCTSKEPHX1SIGMAR1TDP1
SCHEMBL4072834 0.72 EPHX1 (0.57) CTSSCTSKEPHX1SIGMAR1TDP1
SCHEMBL27547867 0.72 CTSK (0.52) CTSSCTSKHDAC4HDAC1HDAC6
SCHEMBL7279909 0.71 HPGD (0.51) CTSSCTSKEPHX1TDP1KMT2A
SCHEMBL29980244 0.71 HDAC4 (0.58) CTSSCTSKHDAC4HDAC1HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5290799-A 7-oxabicycloheptyl substituted heterocyclic thioamide prostaglandin analogs useful in the treatment of thrombotic and vasospastic disease E. R. SQUIBB & SONS, INC. (US) 1994-03-01 US disclosed
EP-0544287-A1 Gem-dialkyl-7-oxabicycloheptyl substituted heterocyclic amide prostaglandin analogs useful in the treatment of thrombotic and vasospastic disease E.R. SQUIBB & SONS, INC. (US) 1993-06-02 EP disclosed
US-5153327-A 7-Oxabicycloheptyl substituted heterocyclic amide or ester prostaglandin analogs useful in the treatment of thrombotic and vasospastic disease E. R. SQUIBB & SONS, INC. (US) 1992-10-06 US disclosed
US-5100889-A Thromboxane A2 receptor antagonists, thromboxane synthetase inhibitor E. R. SQUIBB & SONS, INC. (US) 1992-03-31 US disclosed