SCHEMBL2552312

SCHEMBL2552312

C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)CC1S(=O)(=O)c1ccc(C)cc1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VDR P11473 5/20 0.69
LMNA P02545 2/20 0.62
ADRA1A P35348 2/20 0.62
AR P10275 1/20 0.62
ALDH1A1 P00352 1/20 0.62
ALOX15 P16050 1/20 0.62
TSHR P16473 1/20 0.62
CYP2C9 P11712 1/20 0.62
CYP2C19 P33261 1/20 0.62
CYP3A4 P08684 1/20 0.62
USP2 O75604 1/20 0.62
ABCB11 O95342 1/20 0.62
ESR1 P03372 1/20 0.62
HSPD1 P10809 1/20 0.62
PTGS1 P23219 1/20 0.62
HSPE1 P61604 1/20 0.62
TST Q16762 1/20 0.62
CYP24A1 Q07973 6/20 0.61
NR1I2 O75469 2/20 0.57
PGR P06401 2/20 0.57

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
Ergocalciferol SCHEMBL4000117 0.84 ALDH1A1 (0.78) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL9051068 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL9049815 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL15081680 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL322423 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL24066841 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL2695315 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL15081682 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL21433257 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1
Doxercalciferol SCHEMBL9980581 0.82 VDR (1.00) VDRLMNAADRA1AARALDH1A1

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
US-20130023681-A1 STABILIZED DOXERCALCIFEROL AND PROCESS FOR MANUFACTURING THE SAME ALPHORA RESEARCH INC. (CA) 2013-01-24 US disclosed
WO-2011120162-A1 STABILIZED DOXERCALCIFEROL AND PROCESS FOR MANUFACTURING THE SAME ALPHORA RESEARCH INC. (CA) 2011-10-06 WO disclosed