SCHEMBL3544822

SCHEMBL3544822

COc1cc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc(OC)c1O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TOP2A P11388 1/20 0.42
ALOX5 P09917 4/20 0.41
POLB P06746 6/20 0.38
HTT P42858 2/20 0.38
MAPT P10636 5/20 0.38
KDM4E B2RXH2 3/20 0.38
ALDH1A1 P00352 3/20 0.38
HPGD P15428 2/20 0.38
USP2 O75604 2/20 0.38
HSD17B10 Q99714 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
LMNA P02545 2/20 0.37
GAA P10253 4/20 0.37
TTR P02766 1/20 0.37
GLA P06280 1/20 0.37
RAD52 P43351 1/20 0.37
MEN1 O00255 5/20 0.36
KMT2A Q03164 5/20 0.36
MAPK1 P28482 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL3541635 0.89 MAPT (0.49) POLBHTTMAPTKDM4EALDH1A1
SCHEMBL17844238 0.84 SMN1; SMN2 (0.43) POLBMAPTKDM4EALDH1A1HPGD
SCHEMBL5197239 0.79 GSK3B (0.43) POLBHTTMAPTKDM4EALDH1A1
SCHEMBL5184337 0.76 MAOA (0.42) POLBHTTALDH1A1HPGDUSP2
SCHEMBL5185824 0.74 NPBWR1 (0.43) POLBHTTMAPTKDM4EALDH1A1
SCHEMBL17844146 0.74 HTR1B (0.39) MAPTSMN1; SMN2LMNAL3MBTL1
SCHEMBL1997881 0.72 TOP2A (0.42) TOP2AALOX5POLBHTTMAPT
SCHEMBL17844226 0.71 MAPK1 (0.37) HTTMAPTKDM4EALDH1A1HPGD
SCHEMBL17844229 0.66 MEN1 (0.48) POLBHTTMAPTKDM4EALDH1A1
SCHEMBL5724399 0.64 NPC1 (0.64) TOP2AALOX5MAPTALDH1A1HPGD

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-7723333-B2 Non-anilinic derivatives of isothiazol-3(2H)-one 1,1-dioxides as liver X receptor modulators ASTRAZENECA AB (SE) 2010-05-25 US claimed
WO-2016100619-A2 TREATMENT AND DIAGNOSIS OF CANCER RGENIX, INC. (US) 2016-06-23 WO disclosed