SCHEMBL27612995

SCHEMBL27612995

O=C(O)c1csc(Cc2ccc([N+](=O)[O-])cc2)n1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.50
HDAC6 Q9UBN7 2/20 0.50
HDAC8 Q9BY41 1/20 0.50
MMP1 P03956 1/20 0.47
MMP2 P08253 1/20 0.47
MMP9 P14780 1/20 0.47
MMP13 P45452 1/20 0.47
RAB9A P51151 4/20 0.46
GAA P10253 3/20 0.46
ALDH1A1 P00352 4/20 0.46
SMN1; SMN2 Q16637 4/20 0.46
MAPT P10636 3/20 0.46
KMT2A Q03164 2/20 0.46
MEN1 O00255 1/20 0.46
HTT P42858 1/20 0.46
POLB P06746 2/20 0.45
LMNA P02545 3/20 0.44
L3MBTL1 Q9Y468 2/20 0.44
NPC1 O15118 2/20 0.44
ALOX12 P18054 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
SCHEMBL4831153 0.82 RAB9A (0.71) MMP1MMP13RAB9AGAAALDH1A1
SCHEMBL1977126 0.81 HDAC1 (0.72) HDAC1HDAC6HDAC8MMP1MMP2
SCHEMBL3327057 0.80 LMNA (0.65) HDAC1HDAC6HDAC8MMP1MMP2
SCHEMBL2296626 0.78 RAB9A (0.66) HDAC1HDAC6HDAC8RAB9AGAA
SCHEMBL4834106 0.78 ALDH1A1 (0.50) HDAC1HDAC6RAB9AGAAALDH1A1
SCHEMBL4831350 0.76 HDAC1 (0.50) HDAC1HDAC6RAB9AGAAALDH1A1
SCHEMBL1836543 0.76 POLB (0.46) HDAC1HDAC6RAB9AGAAALDH1A1
SCHEMBL1979349 0.76 LMNA (0.70) HDAC1HDAC6HDAC8MMP1MMP2
SCHEMBL1658832 0.76 HDAC1 (0.51) HDAC1HDAC6HDAC8MMP1MMP2
SCHEMBL10668105 0.74 POLB (0.59) RAB9AGAAALDH1A1SMN1; SMN2MAPT

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-1731994-A Prophylactic and therapeutic agent for neuropathy TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2006-02-08 CN disclosed