SCHEMBL12294239

SCHEMBL12294239

CCCCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H]1C(=O)OC

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CHRNA7 P36544 2/20 0.46
HTR3E A5X5Y0 2/20 0.46
HTR3B O95264 2/20 0.46
HTR3A P46098 2/20 0.46
HTR3D Q70Z44 2/20 0.46
HTR3C Q8WXA8 2/20 0.46
APOBEC3A P31941 1/20 0.45
APOBEC3G Q9HC16 1/20 0.45
LMNA P02545 1/20 0.44
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
TSHR P16473 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL20344514 0.82 SLC6A2 (0.51) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL14457485 0.82 SLC6A2 (0.51) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL14457487 0.82 CHRNA7 (0.55) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL20344464 0.82 CHRNA7 (0.55) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL28278036 0.80 MEN1 (0.49) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL28278014 0.79 CHRNA7 (0.44) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL28279416 0.78 KCNH2 (0.46) LMNATSHRTDP1L3MBTL1
SCHEMBL28279402 0.78 KCNH2 (0.46) LMNATSHRTDP1L3MBTL1
SCHEMBL28279411 0.77 PPARG (0.49) CHRNA7HTR3EHTR3BHTR3AHTR3D
SCHEMBL31000123 0.76 CHRNA7 (0.57) CHRNA7HTR3EHTR3BHTR3AHTR3D

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
WO-2011113859-A1 PROCESSES AND INTERMEDIATES FOR PREPARING A MACROCYCLIC PROTEASE INHIBITOR OF HCV ORTHO-MCNEIL-JANSSEN PHARMACEUTICALS, INC (US) 2011-09-22 WO disclosed