SCHEMBL8108958

SCHEMBL8108958

O=C(/N=C(/NC(=O)OCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCN(C(=O)C[C@H](O)[C@@H]2C[C@H](S)CN2C(=O)Cc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.35
LMNA P02545 1/20 0.35
DPP8 Q6V1X1 1/20 0.35
DPP9 Q86TI2 1/20 0.35
HSD11B1 P28845 1/20 0.34
SIGMAR1 Q99720 2/20 0.33
EPHX2 P34913 1/20 0.33
OPRK1 P41145 1/20 0.33
RECQL P46063 1/20 0.31
MEN1 O00255 1/20 0.31
MAPT P10636 1/20 0.31
KMT2A Q03164 1/20 0.31
KCNJ1 P48048 1/20 0.31
KCNH2 Q12809 1/20 0.31
PLCG1 P19174 1/20 0.31
EPHX1 P07099 1/20 0.30
KDM4E B2RXH2 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL8108961 1.00 ALDH1A1 (0.35) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8540343 0.94 HSD11B1 (0.36) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8537617 0.94 HSD11B1 (0.36) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8540340 0.94 HSD11B1 (0.36) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8537616 0.94 HSD11B1 (0.36) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8104555 0.84 HSD11B1 (0.44) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8102742 0.84 HSD11B1 (0.44) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8095391 0.84 HSD11B1 (0.44) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8104700 0.84 HSD11B1 (0.44) ALDH1A1LMNADPP8DPP9HSD11B1
SCHEMBL8102654 0.83 HSD11B1 (0.37) ALDH1A1LMNADPP8DPP9HSD11B1

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
US-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed