SCHEMBL6261192

SCHEMBL6261192

COC(=O)c1sc(-c2cccc(N(C3CCNCC3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)c(C)c1OCC(=O)OC(C)(C)C

nearest known ligand 0.33

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 4/20 0.33
NR1D1 P20393 3/20 0.33
NR3C2 P08235 1/20 0.33
SLC6A3 Q01959 1/20 0.33
MMP1 P03956 2/20 0.31
MMP2 P08253 2/20 0.31
MMP9 P14780 2/20 0.31
MMP8 P22894 2/20 0.31
MMP13 P45452 2/20 0.31
MAPT P10636 2/20 0.31
GLA P06280 1/20 0.31
ALDH1A1 P00352 2/20 0.30
MEN1 O00255 1/20 0.30
GAA P10253 1/20 0.30
KMT2A Q03164 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30
ALOX5 P09917 1/20 0.30

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
SCHEMBL6264266 0.91 PTPN1 (0.37) PTPN1ALDH1A1GAA
SCHEMBL6263978 0.91 PTPN1 (0.37) PTPN1ALDH1A1NPSR1
SCHEMBL6265724 0.90 NR1D1 (0.35) PTPN1NR1D1MAPTALDH1A1MEN1
SCHEMBL6269183 0.85 PTPN1 (0.45) PTPN1
SCHEMBL3910215 0.84 PTPN1 (0.45) PTPN1
SCHEMBL6265087 0.84 PTPN1 (0.43) PTPN1
SCHEMBL6265898 0.82 PTPN1 (0.40) PTPN1
SCHEMBL6264094 0.82 PTPN1 (0.41) PTPN1SLC6A3
SCHEMBL6263443 0.81 PTPN1 (0.40) PTPN1SLC6A3
SCHEMBL6267674 0.81 PTPN1 (0.36) PTPN1MAPTALDH1A1

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
WO-2005081954-A2 INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B WYETH (US) 2005-09-09 WO disclosed