SCHEMBL28954884

SCHEMBL28954884

O=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)NCc4ccccn4)cc3[N+](=O)[O-])CC2)c1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MYD88 Q99836 1/20 0.62
L3MBTL1 Q9Y468 2/20 0.61
ALDH1A1 P00352 4/20 0.47
MAPK1 P28482 1/20 0.47
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47
GAA P10253 1/20 0.47
GFER P55789 1/20 0.47
LMNA P02545 4/20 0.45
SMN1; SMN2 Q16637 3/20 0.45
MAPT P10636 2/20 0.45
CYP19A1 P11511 1/20 0.45
TP53 P04637 1/20 0.44
HTT P42858 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
PTPN11 Q06124 1/20 0.43
PKM P14618 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43

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
SCHEMBL30205256 1.00 MYD88 (0.62) MYD88L3MBTL1ALDH1A1MAPK1MEN1
SCHEMBL30205327 0.92 L3MBTL1 (0.53) MYD88L3MBTL1ALDH1A1MAPK1MEN1
SCHEMBL30205182 0.92 L3MBTL1 (0.56) MYD88L3MBTL1ALDH1A1MAPK1MEN1
SCHEMBL28954836 0.92 L3MBTL1 (0.56) MYD88L3MBTL1ALDH1A1MAPK1MEN1
SCHEMBL30205509 0.87 MYD88 (0.52) MYD88L3MBTL1ALDH1A1MAPK1MEN1
SCHEMBL28954901 0.84 L3MBTL1 (0.59) L3MBTL1ALDH1A1MAPK1MEN1KMT2A
SCHEMBL30205273 0.84 L3MBTL1 (0.59) L3MBTL1ALDH1A1MAPK1MEN1KMT2A
SCHEMBL28954772 0.84 L3MBTL1 (0.58) L3MBTL1ALDH1A1MAPK1MEN1KMT2A
SCHEMBL30205165 0.84 L3MBTL1 (0.58) L3MBTL1ALDH1A1MAPK1MEN1KMT2A
SCHEMBL28954804 0.84 L3MBTL1 (0.53) L3MBTL1ALDH1A1MAPK1MEN1KMT2A

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
CN-115710251-B Medullary differentiation factor 88 inhibitor and preparation method and application thereof 杭州医学院 2024-05-28 CN claimed
CN-115710251-A Myeloid differentiation factor 88 inhibitor and preparation method and application thereof 杭州医学院 2023-02-24 CN claimed
CN-115710251-B Medullary differentiation factor 88 inhibitor and preparation method and application thereof 杭州医学院 2024-05-28 CN disclosed
CN-115710251-A Myeloid differentiation factor 88 inhibitor and preparation method and application thereof 杭州医学院 2023-02-24 CN disclosed