SCHEMBL213391

SCHEMBL213391

NC(=O)c1[nH]cnc1C(=O)Nc1ccccn1

nearest known ligand 0.76

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.76
GAA P10253 2/20 0.76
L3MBTL1 Q9Y468 2/20 0.76
KMT2A Q03164 4/20 0.66
MEN1 O00255 3/20 0.66
MAPK1 P28482 1/20 0.64
GRM5 P41594 7/20 0.56
NPC1 O15118 4/20 0.53
RAB9A P51151 4/20 0.53
ALOX15 P16050 1/20 0.49
PKM P14618 1/20 0.49
HIF1A Q16665 1/20 0.48
KDM4E B2RXH2 1/20 0.48

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
SCHEMBL2735323 0.84 ALDH1A1 (0.76) ALDH1A1GAAL3MBTL1KMT2AMEN1
SCHEMBL30500131 0.80 NPC1 (0.60) ALDH1A1GAAL3MBTL1KMT2AMEN1
SCHEMBL215766 0.77 GAA (0.76) ALDH1A1GAAL3MBTL1KMT2AMEN1
SCHEMBL17142801 0.73 GRM4 (0.55) ALDH1A1GAAL3MBTL1KMT2AMEN1
SCHEMBL17143115 0.72 SMN1; SMN2 (0.54) ALDH1A1GAAL3MBTL1KMT2AMEN1
SCHEMBL3859299 0.72 GRM5 (1.00) L3MBTL1KMT2AMEN1GRM5NPC1
SCHEMBL438214 0.71 RAB9A (0.70) GAAL3MBTL1KMT2AMEN1GRM5
SCHEMBL343999 0.71 GDA (0.63) ALDH1A1GAAL3MBTL1KDM4E
SCHEMBL7408674 0.71 RAB9A (0.78) KMT2AMEN1GRM5NPC1RAB9A
SCHEMBL8473023 0.71 MEN1 (0.65) GAAL3MBTL1KMT2AMEN1GRM5

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
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US claimed
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed