SCHEMBL11180168

SCHEMBL11180168

CC(O)c1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C(C)O

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TXNRD1 Q16881 1/20 0.54
▸ TXNRD3 Q86VQ6 1/20 0.54
▸ TXNRD2 Q9NNW7 1/20 0.54
▸ MAPT P10636 5/20 0.46
▸ GAA P10253 2/20 0.44
▸ NPSR1 Q6W5P4 1/20 0.44
▸ PDE7A Q13946 6/20 0.43
▸ HTT P42858 2/20 0.43
▸ LMNA P02545 2/20 0.43
▸ THRB P10828 1/20 0.42
▸ ALDH1A1 P00352 3/20 0.42
▸ KMT2A Q03164 2/20 0.42
▸ MEN1 O00255 1/20 0.42
▸ SMN1; SMN2 Q16637 1/20 0.42
▸ TSHR P16473 1/20 0.42
▸ TDP1 Q9NUW8 1/20 0.42
▸ PDE4B Q07343 1/20 0.40
▸ PDE4D Q08499 1/20 0.40
▸ PDE7B Q9NP56 1/20 0.40

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
SCHEMBL7465528 0.79 ALDH1A1 (0.55) MAPTGAAHTTLMNATHRB
SCHEMBL11317580 0.79 ALDH1A1 (0.58) MAPTGAANPSR1PDE7AHTT
SCHEMBL6244176 0.79 ALDH1A1 (0.55) MAPTGAAHTTLMNATHRB
SCHEMBL29607775 0.78 ALDH1A1 (0.44) MAPTGAALMNATHRBALDH1A1
SCHEMBL19862412 0.78 HSD17B10 (0.56) MAPTGAANPSR1LMNAALDH1A1
SCHEMBL5693765 0.78 ALDH1A1 (0.53) MAPTGAAHTTLMNATHRB
SCHEMBL22866211 0.78 ALDH1A1 (0.44) MAPTGAALMNATHRBALDH1A1
SCHEMBL29395878 0.76 ALDH1A1 (0.55) TXNRD1TXNRD3TXNRD2MAPTHTT
SCHEMBL2123108 0.76 ALDH1A1 (0.55) TXNRD1TXNRD3TXNRD2MAPTHTT
SCHEMBL16971064 0.76 ALDH1A1 (0.58) MAPTHTTLMNAALDH1A1SMN1; 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
US-4379784-A ANTIBIOTICS DR. KARL THOMAE GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1983-04-12 — — US disclosed
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