SCHEMBL11210587

SCHEMBL11210587

CC(C)(C)OOC(C)(CCC(=O)[O-])OOC(C)(C)C.CC(C)(C)OOC(C)(CCC(=O)[O-])OOC(C)(C)C.[Ba+2]

nearest known ligand 0.36

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
FFAR3 O14843 2/20 0.36
HDAC3 O15379 2/20 0.36
HDAC1 Q13547 2/20 0.36
HDAC2 Q92769 2/20 0.36
HDAC8 Q9BY41 2/20 0.36
TSHR P16473 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
CA1 P00915 3/20 0.32

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
SCHEMBL464934 0.78 NAALAD2 (0.41) FFAR3HDAC3HDAC1HDAC2HDAC8
Hydrogen Peroxide SCHEMBL28311497 0.78 NAALAD2 (0.41) FFAR3HDAC3HDAC1HDAC2HDAC8
SCHEMBL11210589 0.77 NAALAD2 (0.39) FFAR3HDAC3HDAC1HDAC2HDAC8
SCHEMBL9149459 0.77 ALDH1A1 (0.41) TSHRTDP1
SCHEMBL9015677 0.77 TSHR (0.37) TSHRTDP1
SCHEMBL9145760 0.77 TSHR (0.50) TSHRTDP1
SCHEMBL9015585 0.75 TSHR (0.33) HDAC3HDAC1HDAC2HDAC8TSHR
Bicarbonate SCHEMBL28869549 0.74 TSHR (0.53) TSHRTDP1CA1
SCHEMBL11706849 0.73 DGKA (0.39) TSHRTDP1
SCHEMBL9709888 0.72 FFAR3 (0.46) FFAR3HDAC3HDAC1HDAC2HDAC8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4052543-A VULCANIZABLE AND VULCANIZED COMPOSITIONS CONTAINING POLYPEROXIDE PENNWALT CORPORATION (US) 1977-10-04 US claimed
US-4365086-A CURING AGENTS FOR THERMOPLASTIC ELASTOMERS PENNWALT CORPORATION (US) 1982-12-21 US disclosed