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SCHEMBL8865213

SCHEMBL8865213

COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Mn+3]

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ ABCG2 Q9UNQ0 1/20 0.39
▸ CYCS P99999 4/20 0.38
▸ DHODH Q02127 1/20 0.38
▸ SYK P43405 1/20 0.37
▸ DGAT2 Q96PD7 1/20 0.37
▸ CFD P00746 1/20 0.35
▸ TOP1 P11387 3/20 0.35
▸ NPC1 O15118 1/20 0.34
▸ PKM P14618 1/20 0.34
▸ HPGD P15428 1/20 0.34
▸ NFKB1 P19838 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ NFKB2 Q00653 1/20 0.34
▸ RELA Q04206 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ TLR7 Q9NYK1 2/20 0.34
▸ ENPP2 Q13822 1/20 0.34

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
SCHEMBL8907738 0.86 ABCG2 (0.49) ABCG2CYCSDHODHSYKDGAT2
SCHEMBL8865339 0.85 SYK (0.40) ABCG2CYCSSYKDGAT2TOP1
SCHEMBL8908306 0.83 TOP1 (0.48) ABCG2CYCSTOP1ENPP2
Hydrochloric Acid SCHEMBL8865260 0.82 TOP1 (0.47) ABCG2CYCSTOP1ENPP2
SCHEMBL8865603 0.79 MAPT (0.37) ABCG2CYCSDHODHTOP1NPC1
SCHEMBL8865785 0.78 MAPT (0.37) ABCG2CYCSDHODHTOP1NPC1
SCHEMBL8865560 0.77 DAGLA (0.36) ENPP2
SCHEMBL8865497 0.74 MAPT (0.41) ABCG2CYCSTOP1ENPP2
SCHEMBL8907994 0.74 TOP1 (0.45) ABCG2CYCSTOP1ENPP2
SCHEMBL8865532 0.73 PDE3B (0.34) HPGD

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
US-5674467-A USED IN NMR DIAGNOSIS, RADIODIAGNOSIS OR RADIOTHERAPY INSTITUT FUR DIAGNOSTIKFORSCHUNG GMBH (DE) 1997-10-07 — — US disclosed
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