SCHEMBL2910649

SCHEMBL2910649

CC(C)(C)c1cc(C#Cc2ccc(NS(C)(=O)=O)cc2)cc(N2C(=O)CCNC2=O)c1

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TDP2 O95551 1/20 0.33
ALDH2 P05091 6/20 0.33
NR3C2 P08235 1/20 0.33
TRPV1 Q8NER1 1/20 0.32
EPHX2 P34913 1/20 0.32
NR1H4 Q96RI1 1/20 0.32
ALDH1A1 P00352 2/20 0.32
PGR P06401 1/20 0.31

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
SCHEMBL2908431 0.89 KAT2B (0.32) NR3C2ALDH1A1PGR
SCHEMBL2915590 0.88 GAA (0.36) TDP2EPHX2NR1H4
SCHEMBL2912906 0.83 CYP3A4 (0.39) NR3C2TRPV1EPHX2NR1H4
SCHEMBL2908324 0.82 TRPV1 (0.39) TRPV1EPHX2NR1H4ALDH1A1
SCHEMBL2915572 0.81 CRBN (0.40) ALDH2
SCHEMBL2909890 0.80 CA1 (0.42) TRPV1EPHX2NR1H4ALDH1A1
SCHEMBL2912524 0.80 RAB9A (0.44) TRPV1EPHX2NR1H4ALDH1A1
SCHEMBL1530382 0.78 DDB1 (0.40) TDP2ALDH2NR3C2TRPV1ALDH1A1
SCHEMBL3011252 0.74 CYP17A1 (0.36) TDP2ALDH2
SCHEMBL2916119 0.71 ALOX12 (0.37) TRPV1EPHX2NR1H4

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2222646-A1 URACIL OR THYMINE DERIVATIVE FOR TREATING HEPATITIS C Abbott Laboratories (US) 2010-09-01 EP disclosed
WO-2009039127-A1 URACIL OR THYMINE DERIVATIVE FOR TREATING HEPATITIS C ABBOTT LABORATORIES (US) 2009-03-26 WO disclosed