SCHEMBL21834877

SCHEMBL21834877

CC(OC(=O)CCCCCNC(=O)OC(C)(C)C)OC(=O)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.53
CA12 O43570 4/20 0.42
CA1 P00915 4/20 0.42
CA2 P00918 4/20 0.42
CA9 Q16790 4/20 0.42
BCL9 O00512 1/20 0.41
CTNNB1 P35222 1/20 0.41
BRD4 O60885 1/20 0.40
HTR2A P28223 1/20 0.39
ALDH1A1 P00352 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
HDAC3 O15379 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC10 Q969S8 1/20 0.39
HDAC11 Q96DB2 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39

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
SCHEMBL21834985 0.92 MGLL (0.47) MGLLCA12CA1CA2CA9
SCHEMBL6200587 0.87 MGLL (0.62) MGLLCA12CA1CA2CA9
SCHEMBL18359784 0.82 MGLL (0.75) MGLLCA12CA1CA2CA9
SCHEMBL1389312 0.82 MGLL (0.75) MGLLCA12CA1CA2CA9
SCHEMBL12077169 0.81 MGLL (0.60) MGLLCA12CA1CA2CA9
SCHEMBL5362791 0.81 MGLL (0.59) MGLLCA12CA1CA2CA9
SCHEMBL14907653 0.79 MGLL (0.72) MGLLCA12CA1CA2CA9
SCHEMBL2236108 0.79 BCL9 (0.46) MGLLCA12CA1CA2CA9
SCHEMBL30232913 0.79 MGLL (0.46) MGLLBCL9CTNNB1HTR2AALDH1A1
SCHEMBL16107573 0.79 MGLL (0.58) MGLLCA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020067507-A1 PRIMARY AMINE COMPOUND- OR SECONDARY AMINE COMPOUND-ACIDIC POLYSACCHARIDE CONJUGATE, AND METHOD FOR PRODUCING SAME 生化学工業株式会社 2020-04-02 WO disclosed