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SCHEMBL8908306

SCHEMBL8908306

O=C([O-])Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)[O-])c4)c4ccc([nH]4)c(-c4cccc(CC(=O)[O-])c4)c4nc(c(-c5cccc(CC(=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1.O=C([O-])Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)[O-])c4)c4ccc([nH]4)c(-c4cccc(CC(=O)[O-])c4)c4nc(c(-c5cccc(CC(=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1.O=C([O-])Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)[O-])c4)c4ccc([nH]4)c(-c4cccc(CC(=O)[O-])c4)c4nc(c(-c5cccc(CC(=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Mn+3].[Mn+3].[Mn+3].[Mn+3]

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ TOP1 P11387 3/20 0.48
▸ CYCS P99999 4/20 0.47
▸ ENPP2 Q13822 1/20 0.46
▸ GRIN2D O15399 1/20 0.44
▸ GRIN3B O60391 1/20 0.44
▸ GRIN1 Q05586 1/20 0.44
▸ GRIN2A Q12879 1/20 0.44
▸ GRIN2B Q13224 1/20 0.44
▸ GRIN2C Q14957 1/20 0.44
▸ GRIN3A Q8TCU5 1/20 0.44
▸ TERT O14746 4/20 0.41
▸ ABCG2 Q9UNQ0 1/20 0.41
▸ PPARG P37231 1/20 0.39
▸ STAT3 P40763 1/20 0.39
▸ STAT1 P42224 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
Hydrochloric Acid SCHEMBL8865260 0.99 TOP1 (0.47) TOP1CYCSENPP2GRIN2DGRIN3B
SCHEMBL8907994 0.89 TOP1 (0.45) TOP1CYCSENPP2TERTABCG2
Hydrochloric Acid SCHEMBL8865123 0.88 TOP1 (0.44) TOP1CYCSENPP2TERTABCG2
SCHEMBL8909228 0.87 GRIN2D (0.53) TOP1CYCSENPP2GRIN2DGRIN3B
SCHEMBL8907738 0.84 ABCG2 (0.49) TOP1CYCSENPP2TERTABCG2
SCHEMBL8865213 0.83 ABCG2 (0.39) TOP1CYCSENPP2ABCG2
SCHEMBL8907940 0.81 TOP1 (0.45) TOP1CYCSENPP2TERTABCG2
SCHEMBL8909582 0.80 TOP1 (0.44) TOP1CYCSENPP2TERTABCG2
SCHEMBL8908003 0.80 FFAR1 (0.51) TOP1CYCSPPARG
Hydrochloric Acid SCHEMBL8865595 0.79 TOP1 (0.43) TOP1CYCSENPP2TERTABCG2

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-5686474-A Acetylene derivatives and crop protection agents containing them BASF AKTIENGESELLSCHAFT (DE) 1997-11-11 — — US disclosed
US-5449809-A Fungicides BASF AKTIENGESELLSCHAFT (DE) 1995-09-12 — — US disclosed
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