SCHEMBL29010602

SCHEMBL29010602

O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4A O75164 1/20 0.49
CA2 P00918 3/20 0.48
CA1 P00915 2/20 0.48
ALB P02768 2/20 0.48
IL2 P60568 2/20 0.48
ITGB1 P05556 4/20 0.47
ITGA4 P13612 4/20 0.47
ITGB7 P26010 3/20 0.47
NHERF1 O14745 1/20 0.45
MME P08473 1/20 0.45
FOLH1 Q04609 1/20 0.44
NAALAD2 Q9Y3Q0 1/20 0.44
CA12 O43570 1/20 0.43
CA9 Q16790 1/20 0.43
SMN1; SMN2 Q16637 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
SCHEMBL28611563 0.82 CTSD (0.56) KDM4ACA2CA1MME
SCHEMBL1654194 0.81 KDM4A (0.46) KDM4ACA2CA1ALBIL2
SCHEMBL7063781 0.80 ALDH1A1 (0.58) CA2CA1SMN1; SMN2
SCHEMBL7063784 0.80 ALDH1A1 (0.58) CA2CA1SMN1; SMN2
SCHEMBL11119910 0.78 CA1 (0.56) CA2CA1ALBIL2ITGB1
SCHEMBL7543268 0.77 SMN1; SMN2 (0.48) SMN1; SMN2
SCHEMBL6800452 0.76 ITGB1 (0.57) CA2CA1ALBIL2ITGB1
SCHEMBL11348583 0.76 ITGB1 (0.57) CA2CA1ITGB1ITGA4ITGB7
SCHEMBL6021336 0.75 CTSL (0.68)
SCHEMBL7161710 0.75 ALDH1A1 (0.53) SMN1; SMN2

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
CN-115837174-A Organogel or liquid chromatography F·帕尔芒捷 2023-03-24 CN disclosed