SCHEMBL11228942

SCHEMBL11228942

O=C(O)C(O)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TXNRD1 Q16881 1/20 0.58
▸ TXNRD3 Q86VQ6 1/20 0.58
▸ TXNRD2 Q9NNW7 1/20 0.58
▸ MAPT P10636 4/20 0.56
▸ ALDH1A1 P00352 4/20 0.56
▸ GAA P10253 1/20 0.51
▸ NPSR1 Q6W5P4 1/20 0.51
▸ MGLL Q99685 4/20 0.48
▸ CYP1A2 P05177 1/20 0.48
▸ SMN1; SMN2 Q16637 2/20 0.47
▸ GPR35 Q9HC97 2/20 0.47
▸ TP53 P04637 1/20 0.47
▸ HPGD P15428 1/20 0.47
▸ TSHR P16473 1/20 0.47
▸ MAPK1 P28482 1/20 0.47
▸ FAAH O00519 3/20 0.46
▸ MEN1 O00255 1/20 0.45
▸ HTT P42858 1/20 0.45
▸ KMT2A Q03164 1/20 0.45
▸ TDP1 Q9NUW8 1/20 0.45

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
SCHEMBL11097893 0.76 TDP1 (0.48) MAPTALDH1A1GAATSHRMAPK1
SCHEMBL41110 0.75 TXNRD1 (0.72) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL41109 0.75 TXNRD1 (0.72) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL13783415 0.75 TXNRD1 (0.62) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL30128616 0.75 TXNRD1 (0.78) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL6161726 0.75 TXNRD1 (0.78) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL1032814 0.75 TXNRD1 (1.00) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL8964242 0.74 MAPT (0.61) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL8963352 0.74 MAPT (0.61) TXNRD1TXNRD3TXNRD2MAPTALDH1A1
SCHEMBL396790 0.74 MAPT (0.74) TXNRD1TXNRD3TXNRD2MAPTALDH1A1

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-4328311-A USEFUL IN IMMUNOASSAY SYVA COMPANY (US) 1982-05-04 — — US disclosed
US-4220722-A ACYLATION, AMIDATION, SULFIDING SYVA COMPANY (US) 1980-09-02 — — US disclosed
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