SCHEMBL3398068

SCHEMBL3398068

CC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N(C4CCNCC4)S(C)(=O)=O)c3)nc12

nearest known ligand 0.38

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TYRO3 Q06418 12/20 0.38
JAK3 P52333 3/20 0.36
BTK Q06187 1/20 0.35
ITK Q08881 1/20 0.35
MAPK1 P28482 1/20 0.32
SYK P43405 1/20 0.32
SLC6A2 P23975 2/20 0.31
SLC6A4 P31645 2/20 0.31
SLC6A3 Q01959 2/20 0.31
KCNH2 Q12809 1/20 0.31
CYP2D6 P10635 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
SCHEMBL3395994 0.86 JAK3 (0.37) TYRO3JAK3BTKITKMAPK1
SCHEMBL3398063 0.81 JAK3 (0.51) TYRO3JAK3BTKITKSYK
SCHEMBL3396277 0.80 JAK3 (0.39) JAK3BTKITKMAPK1SYK
SCHEMBL3397744 0.77 NPC1 (0.41) TYRO3JAK3BTKITKMAPK1
SCHEMBL3398248 0.76 MAPK1 (0.40) JAK3BTKITKMAPK1SYK
SCHEMBL3395804 0.75 MAP4K4 (0.40) TYRO3JAK3BTKITKMAPK1
SCHEMBL3399453 0.75 JAK3 (0.36) JAK3BTKITKMAPK1
SCHEMBL3398737 0.75 JAK3 (0.36) JAK3BTKITKMAPK1SYK
SCHEMBL3391915 0.75 JAK3 (0.37) JAK3BTKITKMAPK1SYK
SCHEMBL3396178 0.75 BTK (0.41) TYRO3JAK3BTKITKMAPK1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2245033-A1 PYRROLOPYRAZINE KINASE INHIBITORS F. Hoffmann-La Roche AG (CH) 2010-11-03 EP disclosed
WO-2009106441-A1 PYRROLOPYRAZINE KINASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2009-09-03 WO disclosed