SCHEMBL29212249

SCHEMBL29212249

CC(C)(C)OC(=O)N1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3c([N+](=O)[O-])cccc23)CC1

nearest known ligand 0.71

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ HTR6 P50406 6/20 0.71
▸ PDK4 Q16654 1/20 0.50
▸ GRM5 P41594 6/20 0.44
▸ GRM1 Q13255 6/20 0.44
▸ SCN9A Q15858 2/20 0.42
▸ NAMPT P43490 1/20 0.40
▸ MET P08581 1/20 0.40
▸ GPR119 Q8TDV5 1/20 0.39
▸ DRD2 P14416 1/20 0.39
▸ CNR1 P21554 1/20 0.38
▸ TNK2 Q07912 1/20 0.38

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
SCHEMBL30184635 1.00 HTR6 (0.71) HTR6PDK4GRM5GRM1SCN9A
SCHEMBL31155298 0.79 PDK4 (0.63) HTR6PDK4GRM5GRM1NAMPT
SCHEMBL83151 0.79 PDK4 (0.63) HTR6PDK4GRM5GRM1NAMPT
SCHEMBL29212411 0.79 HTR6 (0.43) HTR6DRD2
SCHEMBL30193218 0.76 PDK4 (0.59) HTR6PDK4GRM5GRM1SCN9A
SCHEMBL4248631 0.76 PDK4 (0.59) HTR6PDK4GRM5GRM1SCN9A
SCHEMBL3953658 0.74 PDK4 (0.57) HTR6PDK4GRM5GRM1NAMPT
SCHEMBL3435107 0.74 PDK4 (0.55) HTR6PDK4GRM5GRM1NAMPT
SCHEMBL6210879 0.74 HTR6 (0.59) HTR6PDK4GRM5GRM1SCN9A
SCHEMBL23629157 0.73 PDK4 (0.56) HTR6PDK4GRM5GRM1SCN9A

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-117813295-A Compounds targeting p53 mutants 北京加科思新药研发有限公司 2024-04-02 — — CN disclosed
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