SCHEMBL8095066

SCHEMBL8095066

COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CC(NC(=O)[C@H]4CCCN4C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.43
NPSR1 Q6W5P4 1/20 0.43
TP53 P04637 1/20 0.42
KDM4E B2RXH2 1/20 0.39
LMNA P02545 1/20 0.39
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
CYP3A4 P08684 1/20 0.38
MAPT P10636 1/20 0.38
CYP2C9 P11712 1/20 0.38
TSHR P16473 1/20 0.38
RAB9A P51151 1/20 0.38
CTSK P43235 1/20 0.37
KLK7 P49862 1/20 0.37
GAA P10253 1/20 0.37
MAPK1 P28482 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37

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
SCHEMBL8095064 1.00 ALDH1A1 (0.43) ALDH1A1NPSR1TP53KDM4ELMNA
SCHEMBL7458116 0.96 ALDH1A1 (0.42) ALDH1A1NPSR1TP53KDM4ELMNA
SCHEMBL7458108 0.96 ALDH1A1 (0.42) ALDH1A1NPSR1TP53KDM4ELMNA
SCHEMBL8094981 0.94 ALDH1A1 (0.40) ALDH1A1NPSR1TP53KDM4ELMNA
SCHEMBL8578872 0.90 SMN1; SMN2 (0.41) ALDH1A1LMNAKMT2AMAPTRAB9A
SCHEMBL9574236 0.90 SMN1; SMN2 (0.41) ALDH1A1LMNAKMT2AMAPTRAB9A
SCHEMBL8438096 0.89 ALDH1A1 (0.44) ALDH1A1NPSR1TP53MAPTGAA
SCHEMBL8438094 0.89 ALDH1A1 (0.44) ALDH1A1NPSR1TP53MAPTGAA
SCHEMBL8435157 0.88 SMN1; SMN2 (0.45) ALDH1A1MAPTGAAMAPK1L3MBTL1
SCHEMBL8436042 0.88 SMN1; SMN2 (0.45) ALDH1A1MAPTGAAMAPK1L3MBTL1

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-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed
EP-0882728-A1 1-METHYLCARBAPENEM DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-09 EP disclosed