SCHEMBL3729429

SCHEMBL3729429

Nc1cc(CN2CCNC(=O)C2)cc2cc(-c3ccccc3)n(C3CCOCC3)c12

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 1/20 0.40
JAK1 P23458 1/20 0.40
GRM5 P41594 1/20 0.37
PIK3CA P42336 2/20 0.36
PIK3R1 P27986 1/20 0.36
SLC2A1 P11166 1/20 0.35
PIK3CD O00329 3/20 0.35
DRD4 P21917 8/20 0.35
DRD2 P14416 7/20 0.35
DRD3 P35462 6/20 0.35
GRM2 Q14416 1/20 0.34
CDK4 P11802 1/20 0.33
CDK6 Q00534 1/20 0.33
ALK Q9UM73 1/20 0.33

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
SCHEMBL3724725 0.83 JAK2 (0.39) JAK2JAK1GRM2CDK4CDK6
SCHEMBL17554234 0.81 JAK1 (0.39) JAK2JAK1PIK3CDDRD4DRD2
SCHEMBL3758694 0.76 JAK1 (0.39) JAK2JAK1DRD4DRD2DRD3
SCHEMBL3011705 0.70 VCP (0.41) JAK2JAK1GRM5PIK3CAPIK3R1
SCHEMBL27237587 0.69 NR4A2 (0.40) PIK3CAPIK3CD
SCHEMBL3000153 0.69 CSF1R (0.41) JAK2JAK1GRM5PIK3CAPIK3R1
SCHEMBL220097 0.67 SIGMAR1 (0.62) GRM5SLC2A1
SCHEMBL13163955 0.65 MCHR1 (0.49) JAK2JAK1DRD4DRD2DRD3
SCHEMBL28808590 0.63 VCP (0.43) JAK2JAK1GRM5SLC2A1DRD4
SCHEMBL3149433 0.62 ALDH1A1 (0.50) JAK2JAK1GRM5GRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2178870-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG Life Sciences Ltd. (KR) 2010-04-28 EP claimed
WO-2009025478-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD. (KR) 2009-02-26 WO claimed
EP-2178870-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG Life Sciences Ltd. (KR) 2010-04-28 EP disclosed
WO-2009025478-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD. (KR) 2009-02-26 WO disclosed