SCHEMBL21566472

SCHEMBL21566472

C=C(N)C(=C)C(C)CCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2 P00734 3/20 0.40
PRSS1 P07477 3/20 0.40
PRSS2 P07478 3/20 0.40
PRSS3 P35030 3/20 0.40
PKM P14618 1/20 0.40
CA1 P00915 6/20 0.39
CA2 P00918 6/20 0.39
CA9 Q16790 6/20 0.39
CA12 O43570 5/20 0.39
CA14 Q9ULX7 5/20 0.39
CA3 P07451 3/20 0.39
CA4 P22748 3/20 0.39
CA6 P23280 3/20 0.39
CA5A P35218 3/20 0.39
CA7 P43166 3/20 0.39
CA13 Q8N1Q1 3/20 0.39
CA5B Q9Y2D0 3/20 0.39
HSD11B1 P28845 1/20 0.38
KMT2A Q03164 3/20 0.37
MEN1 O00255 1/20 0.37

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
SCHEMBL21157752 0.80 CA9 (0.46) PKMCA1CA2CA9CA12
SCHEMBL23130375 0.74 CA2 (0.41) F2PRSS1PRSS2PRSS3PKM
SCHEMBL15060955 0.72 MAPT (0.50) PKMCA1CA2CA9CA12
SCHEMBL4773947 0.72 CA2 (0.53) F2PRSS1PRSS2PRSS3PKM
SCHEMBL19126866 0.71 CA2 (0.59) F2PRSS1PRSS2PRSS3PKM
SCHEMBL4763600 0.70 CA2 (0.52) F2PRSS1PRSS2PRSS3PKM
SCHEMBL4766574 0.69 CA1 (0.44) PKMCA1CA2CA9CA12
SCHEMBL7538187 0.69 ALDH1A1 (0.56) PKMCA1CA2CA9CA12
SCHEMBL11134832 0.69 ALDH1A1 (0.56) PKMCA1CA2CA9CA12
SCHEMBL20468019 0.69 CA2 (0.50) F2PRSS1PRSS2PRSS3PKM

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-2019217549-A1 CHEMICAL PLATFORM ASSISTED PROXIMITY CAPTURE (CAP-C) THE UNIVERSITY OF CHICAGO (US) 2019-11-14 WO disclosed