SCHEMBL4638784

SCHEMBL4638784

Cc1cnc(C(=O)B(C(=O)c2ncc(C)nc2C)C(=O)c2ncc(C)nc2C)c(C)n1

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 1/20 0.35
GRM5 P41594 2/20 0.33
HPGD P15428 2/20 0.32
ALDH1A1 P00352 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
HCRTR1 O43613 1/20 0.32
HCRTR2 O43614 1/20 0.32
BACE1 P56817 1/20 0.31
POLB P06746 1/20 0.31
KDM4E B2RXH2 1/20 0.30
GAA P10253 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
SCHEMBL5069987 0.98 JAK3 (0.34) JAK3GRM5HPGDALDH1A1HDAC1
SCHEMBL2491805 0.79 SMN1; SMN2 (0.40) JAK3GRM5HDAC1HDAC6BACE1
SCHEMBL29361842 0.79 SMN1; SMN2 (0.40) JAK3GRM5HDAC1HDAC6BACE1
SCHEMBL30112052 0.79 HPGD (0.39) JAK3GRM5HPGDALDH1A1HDAC1
SCHEMBL7422568 0.79 HPGD (0.39) JAK3GRM5HPGDALDH1A1HDAC1
SCHEMBL3460085 0.78 SIRT3 (0.37) JAK3GRM5ALDH1A1POLBKDM4E
SCHEMBL30509867 0.78 SIRT3 (0.37) JAK3GRM5ALDH1A1POLBKDM4E
SCHEMBL3168026 0.77 JAK3 (0.33) JAK3GRM5HPGDALDH1A1HDAC1
SCHEMBL9190262 0.76 POLB (0.35) JAK3GRM5POLB
SCHEMBL11201451 0.74 MAPKAPK2 (0.35) JAK3GRM5HPGDALDH1A1POLB

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
EP-1924268-A2 SYNTHESIS OF 1ALPHA-FLUORO-25-HYDROXY-16-23E-DIENE-26,27-BISHOMO-20-EPI-CHOLECALCIFEROL Bioxell S.p.a. (IT) 2008-05-28 EP claimed
WO-2007022433-A2 SYNTHESIS OF 1α-FLUORO-25-HYDROXY-16-23E-DIENE-26,27-BISHOMO-20-EPI-CHOLECALCIFEROL BIOXELL S.P.A. (IT) 2007-02-22 WO claimed