SCHEMBL13042533

SCHEMBL13042533

CC(C)[C@H](C(=O)N[C@H](Cc1ccc(OCC(O)CF)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA2 P00918 20/20 0.42
CA1 P00915 15/20 0.42
CA12 O43570 3/20 0.42
CA7 P43166 3/20 0.42
CA9 Q16790 3/20 0.42
CA4 P22748 2/20 0.39
KDM4E B2RXH2 1/20 0.39
LMNA P02545 1/20 0.39
CA3 P07451 1/20 0.39
PKM P14618 1/20 0.39
CA6 P23280 1/20 0.39
CA5A P35218 1/20 0.39
KMT2A Q03164 1/20 0.39
HIF1A Q16665 1/20 0.39
CA13 Q8N1Q1 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
CA14 Q9ULX7 1/20 0.39
CA5B Q9Y2D0 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
SCHEMBL3734834 1.00 CA2 (0.42) CA2CA1CA12CA7CA9
SCHEMBL13012337 1.00 CA2 (0.42) CA2CA1CA12CA7CA9
SCHEMBL3770182 1.00 CA2 (0.42) CA2CA1CA12CA7CA9
SCHEMBL10181791 1.00 CA2 (0.42) CA2CA1CA12CA7CA9
SCHEMBL3770181 1.00 CA2 (0.42) CA2CA1CA12CA7CA9
SCHEMBL3734837 1.00 CA2 (0.42) CA2CA1CA12CA7CA9
SCHEMBL3774370 0.94 CA2 (0.41) CA2CA1CA12CA7CA9
SCHEMBL3774368 0.94 CA2 (0.41) CA2CA1CA12CA7CA9
SCHEMBL3774372 0.94 CA2 (0.41) CA2CA1CA12CA7CA9
SCHEMBL10180053 0.93 CA2 (0.41) CA2CA1CA12CA7CA9

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-7829063-B2 Development of molecular imaging probes for carbonic anhydrase-IX using click chemistry SIEMENS MEDICAL SOLUTIONS USA, INC. (US) 2010-11-09 US disclosed