SCHEMBL288629

SCHEMBL288629

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CCC6C7CCC8CCCC[C@]8(C)C7CC[C@@]65C)CC[C@]4(C)[C@H]3CC[C@]12C

nearest known ligand 0.84

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHA2 P29317 2/20 0.79
AKR1B10 O60218 1/20 0.79
AKR1B1 P15121 1/20 0.79
EFNA1 P20827 1/20 0.79
PSEN1 P49768 1/20 0.79
PSEN2 P49810 1/20 0.79
GPBAR1 Q8TDU6 1/20 0.79
APH1B Q8WW43 1/20 0.79
NCSTN Q92542 1/20 0.79
APH1A Q96BI3 1/20 0.79
PSENEN Q9NZ42 1/20 0.79
MEN1 O00255 1/20 0.79
LMNA P02545 1/20 0.79
KMT2A Q03164 1/20 0.79
HSD17B10 Q99714 1/20 0.79
TDP1 Q9NUW8 1/20 0.79
VDR P11473 3/20 0.77
USP2 O75604 1/20 0.77
ST6GAL1 P15907 1/20 0.71
ABCC4 O15439 1/20 0.69

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
SCHEMBL7532429 0.93 GPBAR1 (0.68) EPHA2AKR1B10AKR1B1EFNA1PSEN1
SCHEMBL23231215 0.93 GPBAR1 (0.72) EPHA2AKR1B10AKR1B1EFNA1PSEN1
SCHEMBL288122 0.93 GPBAR1 (0.72) EPHA2AKR1B10AKR1B1EFNA1PSEN1
SCHEMBL288704 0.93 GPBAR1 (0.72) EPHA2AKR1B10AKR1B1EFNA1PSEN1
SCHEMBL5063050 0.92 VDR (0.84) GPBAR1HSD17B10TDP1VDRUSP2
SCHEMBL5063055 0.92 VDR (0.84) GPBAR1HSD17B10TDP1VDRUSP2
SCHEMBL22854970 0.92 VDR (0.84) GPBAR1HSD17B10TDP1VDRUSP2
SCHEMBL5063047 0.92 VDR (0.84) GPBAR1HSD17B10TDP1VDRUSP2
SCHEMBL1653753 0.90 VDR (0.82) EPHA2AKR1B10AKR1B1GPBAR1LMNA
SCHEMBL22855500 0.90 VDR (0.81) GPBAR1HSD17B10VDRUSP2ST6GAL1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2449488-A1 METHOD FOR NORMALIZATION IN METABOLOMICS ANALYSIS METHODS WITH ENDOGENOUS REFERENCE METABOLITES BIOCRATES Life Sciences AG (AT) 2012-05-09 EP disclosed
EP-2427773-A1 METHOD OF DIAGNOSING ASPHYXIA Keller, Matthias (DE) 2012-03-14 EP disclosed
WO-2011000753-A1 METHOD FOR NORMALIZATION IN METABOLOMICS ANALYSIS METHODS WITH ENDOGENOUS REFERENCE METABOLITES BIOCRATES LIFE SCIENCES AG (AT) 2011-01-06 WO disclosed
WO-2010128054-A1 METHOD OF DIAGNOSING ASPHYXIA BIOCRATES LIFE SCIENCES AG (AT) 2010-11-11 WO disclosed