SCHEMBL30397473

SCHEMBL30397473

COc1cc2nnc([C@H]3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2cc1C(F)(F)F

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BTK Q06187 1/20 0.40
KMT2A Q03164 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
KDM4D Q6B0I6 2/20 0.36
CXCR6 O00574 2/20 0.36
SUV39H2 Q9H5I1 6/20 0.35
CFTR P13569 3/20 0.34
CDK9 P50750 1/20 0.34
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
MAPK13 O15264 1/20 0.34

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
SCHEMBL25525729 0.90 BTK (0.43) BTKKMT2AL3MBTL1KDM4DSUV39H2
SCHEMBL30397566 0.87 BTK (0.40) BTKKMT2AL3MBTL1KDM4DSUV39H2
SCHEMBL30397494 0.86 BTK (0.39) BTKKMT2AL3MBTL1KDM4DSUV39H2
SCHEMBL25525005 0.85 BTK (0.40) BTKKMT2AL3MBTL1KDM4DSUV39H2
SCHEMBL25525026 0.84 BTK (0.40) BTKKMT2AL3MBTL1KDM4DSUV39H2
SCHEMBL25525043 0.83 SUV39H2 (0.44) BTKKMT2AL3MBTL1KDM4DCXCR6
SCHEMBL25522632 0.81 MAPK13 (0.42) BTKKMT2AL3MBTL1MAPK13
SCHEMBL25417460 0.80 MAPK13 (0.42) BTKKMT2AL3MBTL1KDM4DSUV39H2
SCHEMBL25540956 0.80 BTK (0.42) BTKKMT2AL3MBTL1CDK9CA1
SCHEMBL25516916 0.80 MAPK13 (0.42) BTKKMT2AL3MBTL1KDM4DSUV39H2

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-2023091726-A1 INHIBITORS OF CYCLIN‑DEPENDENT KINASE 12 (CDK12) SYROS PHARMACEUTICALS, INC. (US) 2023-05-25 WO disclosed