SCHEMBL28040328

SCHEMBL28040328

O=C(O)[C@]1(n2cc(Br)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PYGM P11217 1/20 0.45
TK1 P04183 4/20 0.40
LMNA P02545 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
TSHR P16473 1/20 0.36
BLM P54132 1/20 0.36
PMP22 Q01453 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
GRIA1 P42261 1/20 0.36
GRIA2 P42262 1/20 0.36
GRIA4 P48058 1/20 0.36
GRIK5 Q16478 1/20 0.36
ALOX12 P18054 1/20 0.35
ADRA1A P35348 1/20 0.35
TK2 O00142 1/20 0.34

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
SCHEMBL3694341 0.86 TK1 (0.43) TK1
SCHEMBL5052901 0.83 PYGM (0.46) PYGMTK1LMNASMN1; SMN2CYP1A2
SCHEMBL20526458 0.83 PYGM (0.46) PYGMTK1LMNASMN1; SMN2CYP1A2
SCHEMBL28749266 0.81 PYGM (0.44) PYGMTK1LMNASMN1; SMN2CYP1A2
SCHEMBL6536213 0.78 TK1 (0.42) TK1LMNABLMNPSR1ADRA1A
SCHEMBL28239487 0.77 TK1 (0.41) TK1LMNABLMADRA1A
SCHEMBL11309914 0.77 LMNA (0.47) TK1LMNASMN1; SMN2TSHRPMP22
SCHEMBL27651863 0.77 TK1 (0.41) TK1TK2
SCHEMBL28293851 0.77 TK1 (0.39) TK1NPSR1
SCHEMBL17224727 0.76 TK1 (0.39) TK1NPSR1

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
CN-105056226-A Compositions and methods for the treatment of infections and tumors UNIV EMORY 2015-11-18 CN disclosed