Isothiocyanate

Isothiocyanate

SCHEMBL4409683

N=C=S.O=C(O)N1C(=O)CSC1=S

nearest known ligand 0.46

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 8/20 0.46
MEN1 O00255 7/20 0.46
GSK3A P49840 6/20 0.46
GSK3B P49841 6/20 0.46
MAPT P10636 5/20 0.43
POLB P06746 3/20 0.43
RECQL P46063 3/20 0.43
ALDH1A1 P00352 3/20 0.43
TDP1 Q9NUW8 2/20 0.43
L3MBTL1 Q9Y468 2/20 0.43
KDM4E B2RXH2 1/20 0.43
ALPL P05186 1/20 0.43
ALPI P09923 1/20 0.43
ALPG P10696 1/20 0.43
PLCG1 P19174 1/20 0.43
CASP6 P55212 1/20 0.43
GAA P10253 6/20 0.40
HTT P42858 2/20 0.38
THRB P10828 1/20 0.38
HSD17B10 Q99714 2/20 0.34

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
SCHEMBL79670 0.91 KMT2A (0.53) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL5489285 0.73 GSK3A (0.52) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL2319507 0.73 KMT2A (0.47) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL1043064 0.73 MAPT (0.49) KMT2AMEN1GSK3AGSK3BMAPT
3-Methyl-Rhodanine SCHEMBL25418661 0.72 GSK3A (0.80) KMT2AMEN1GSK3AGSK3BMAPT
Isothiocyanate SCHEMBL6692342 0.70 GSK3A (0.40) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL5484818 0.69 GSK3A (0.52) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL5484387 0.69 KMT2A (0.49) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL5489520 0.69 GSK3A (0.47) KMT2AMEN1GSK3AGSK3BMAPT
SCHEMBL5554090 0.69 MAPT (0.44) KMT2AMEN1GSK3AGSK3BMAPT

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-20090017556-A1 METHODS AND COMPLEXES INVOLVING IMMUNOGLOBULIN MOLECULE NORTH CAROLINA A&T STATE UNIVERSITY 2009-01-15 US disclosed