SCHEMBL19983026

SCHEMBL19983026

NCCCC[C@H](NC(=O)c1cccc(-n2cc(CNC(=O)CCCCC3SC[C@@H]4NC(=O)NC34)nn2)c1)C(=O)COc1c(F)cccc1F

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CA12 O43570 4/20 0.61
CA1 P00915 4/20 0.61
CA2 P00918 4/20 0.61
CA9 Q16790 4/20 0.61
PLG P00747 1/20 0.43
PRSS1 P07477 1/20 0.43
PRSS2 P07478 1/20 0.43
PRSS3 P35030 1/20 0.43
TPSAB1 Q15661 1/20 0.43

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
SCHEMBL21153279 1.00 CA12 (0.61) CA12CA1CA2CA9PLG
SCHEMBL21152627 1.00 CA12 (0.61) CA12CA1CA2CA9PLG
SCHEMBL19982967 1.00 CA12 (0.61) CA12CA1CA2CA9PLG
SCHEMBL19983271 1.00 CA12 (0.61) CA12CA1CA2CA9PLG
SCHEMBL30716860 1.00 CA12 (0.61) CA12CA1CA2CA9PLG
SCHEMBL23023452 0.95 CA12 (0.55) CA12CA1CA2CA9PLG
SCHEMBL22292196 0.95 CA12 (0.55) CA12CA1CA2CA9PLG
SCHEMBL21152460 0.95 CA12 (0.55) CA12CA1CA2CA9PLG
SCHEMBL22292204 0.95 CA12 (0.55) CA12CA1CA2CA9PLG
SCHEMBL21152626 0.95 CA12 (0.55) CA12CA1CA2CA9PLG

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-2018053353-A1 KETONE INHIBITORS OF LYSINE GINGIPAIN Cortexyme, Inc. (US) 2018-03-22 WO disclosed