SCHEMBL19782387

SCHEMBL19782387

C=C(/N=C\C=C/C)Nc1nc(-c2ccccn2)c(CCC(=O)OCC)s1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.36
LMNA P02545 4/20 0.36
MAPK1 P28482 1/20 0.36
PARP1 P09874 1/20 0.36
ROCK2 O75116 1/20 0.35
GSTO1 P78417 1/20 0.35
HSP90AA1 P07900 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
ADAMTS4 O75173 1/20 0.35
MMP14 P50281 1/20 0.35
ADAMTS13 Q76LX8 1/20 0.35
ADAMTS5 Q9UNA0 1/20 0.35
ALDH1A1 P00352 7/20 0.35
HSD17B10 Q99714 3/20 0.35
KDM4E B2RXH2 3/20 0.35
HTT P42858 2/20 0.35
HPGD P15428 2/20 0.35
CYP1A2 P05177 2/20 0.35
CYP2C9 P11712 2/20 0.35
CYP2C19 P33261 2/20 0.35

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
SCHEMBL19782983 0.78 MAPT (0.45) MAPTLMNAMAPK1PARP1L3MBTL1
SCHEMBL19783019 0.77 ALDH1A1 (0.42) MAPTLMNAMAPK1PARP1L3MBTL1
SCHEMBL19782727 0.77 GSTO1 (0.37) MAPTLMNAROCK2GSTO1L3MBTL1
SCHEMBL19783002 0.76 LMNA (0.36) MAPTLMNAPARP1GSTO1ADAMTS4
SCHEMBL19783021 0.69 ALDH1A1 (0.49) MAPTLMNAMAPK1L3MBTL1ALDH1A1
SCHEMBL19783107 0.67 ALDH1A1 (0.47) MAPTLMNAMAPK1L3MBTL1ALDH1A1
SCHEMBL15993205 0.65 ALDH1A1 (0.41) MAPTLMNAHSP90AA1L3MBTL1ALDH1A1
SCHEMBL21221232 0.65 NPC1 (0.47) MAPTLMNAL3MBTL1ALDH1A1HSD17B10
SCHEMBL19782984 0.64 ADAMTS5 (0.52) MAPTL3MBTL1ADAMTS4MMP14ADAMTS13
SCHEMBL19783018 0.62 ADAMTS5 (0.50) MAPTL3MBTL1ADAMTS4MMP14ADAMTS13

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-2018013508-A1 SUBSTITUTED AMINOTHIAZOLES BARUCH S. BLUMBERG INSTITUTE (US) 2018-01-18 WO disclosed