SCHEMBL21556599

SCHEMBL21556599

CN(C(=O)OC(C)(C)C)[C@H]1CCCC(Nc2nc(Cl)ncc2Br)[C@@H]1O

nearest known ligand 0.37

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
STK17B O94768 1/20 0.37
STK17A Q9UEE5 1/20 0.37
SYK P43405 1/20 0.32
SELP P16109 1/20 0.31
TYRO3 Q06418 1/20 0.31
PTK2 Q05397 3/20 0.31
PTK2B Q14289 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
ADORA3 P0DMS8 1/20 0.30
ADORA1 P30542 1/20 0.30
HCRTR1 O43613 1/20 0.30
HCRTR2 O43614 1/20 0.30

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
SCHEMBL17764592 1.00 STK17B (0.37) STK17BSTK17ASYKSELPTYRO3
SCHEMBL17764663 0.82 AXL (0.52) TYRO3
SCHEMBL29437412 0.81 STK17B (0.43) STK17BSTK17ASYKKMT2AHCRTR1
SCHEMBL4549835 0.81 STK17B (0.43) STK17BSTK17ASYKKMT2AHCRTR1
SCHEMBL28454363 0.76 MEN1 (0.32) STK17BSTK17ASELPTYRO3MEN1
SCHEMBL17764557 0.73 IRAK1 (0.40) SELPTYRO3MEN1KMT2AADORA3
SCHEMBL22553562 0.73 KMT2A (0.40) SELPTYRO3MEN1KMT2A
SCHEMBL22501580 0.73 SELP (0.43) SELPTYRO3MEN1KMT2AADORA3
SCHEMBL22501744 0.73 KMT2A (0.40) SELPTYRO3MEN1KMT2A
SCHEMBL30990720 0.73 KMT2A (0.40) SELPTYRO3MEN1KMT2A

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
EP-3221306-B1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF MERCK PATENT GMBH (DE) 2019-11-13 EP disclosed