Isothiocyanate

Isothiocyanate

SCHEMBL29261606

N=C=S.O=C(O)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.51

Full drug profile on Sugi Atlas →

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
FABP5 Q01469 3/20 0.51
FABP7 O15540 2/20 0.51
KMT2A Q03164 2/20 0.49
EPHX2 P34913 1/20 0.46
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CASP3 P42574 3/20 0.44
MDM4 O15151 1/20 0.39
TP53 P04637 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
Isothiocyanate SCHEMBL30858893 1.00 FABP5 (0.51) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL29381061 0.90 FABP5 (0.59) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL29901230 0.90 FABP5 (0.59) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL44677 0.90 FABP5 (0.59) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL30433255 0.84 KMT2A (0.55) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL425741 0.78 KMT2A (0.55) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL15981181 0.78 KMT2A (0.58) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL44676 0.78 KMT2A (0.58) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL13258633 0.78 FABP5 (0.51) FABP5FABP7KMT2AEPHX2CA1
SCHEMBL7767154 0.78 FABP5 (0.54) FABP5FABP7KMT2AEPHX2CA1

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-117946138-A And ring nitrogen-containing compound, intermediate thereof, preparation method and application 杭州圣域生物医药科技有限公司 2024-04-30 CN disclosed