SCHEMBL9526004

SCHEMBL9526004

CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CES2 O00748 4/20 1.00
CES1 P23141 4/20 1.00
HSD11B1 P28845 5/20 0.85
HSD11B2 P80365 5/20 0.85
HSD17B1 P14061 1/20 0.85
HSD17B2 P37059 1/20 0.85
CHRM2 P08172 1/20 0.69
HTR1A P08908 1/20 0.69
ADRA2A P08913 1/20 0.69
PTPN1 P18031 1/20 0.69
CNR1 P21554 1/20 0.69
HTR2A P28223 1/20 0.69
ADRA1A P35348 1/20 0.69
HTR2B P41595 1/20 0.69
PDE4D Q08499 1/20 0.69
HSD17B10 Q99714 1/20 0.67
LMNA P02545 1/20 0.67
SLCO1B3 Q9NPD5 1/20 0.67
SLCO1B1 Q9Y6L6 1/20 0.67

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
SCHEMBL9653309 1.00 CES2 (1.00) CES2CES1HSD11B1HSD11B2HSD17B1
Acetoxolone SCHEMBL420037 0.92 HSD11B1 (1.00) CES2CES1HSD11B1HSD11B2HSD17B1
Acetoxolone SCHEMBL11785821 0.92 HSD11B1 (1.00) CES2CES1HSD11B1HSD11B2HSD17B1
Acetoxolone SCHEMBL420036 0.92 HSD11B1 (1.00) CES2CES1HSD11B1HSD11B2HSD17B1
Acetoxolone SCHEMBL135617 0.92 HSD11B1 (1.00) CES2CES1HSD11B1HSD11B2HSD17B1
SCHEMBL16003486 0.91 HSD11B1 (0.85) CES2CES1HSD11B1HSD11B2HSD17B1
SCHEMBL22571029 0.91 HSD11B1 (0.85) CES2CES1HSD11B1HSD11B2HSD17B1
SCHEMBL9342334 0.91 HSD11B1 (0.85) CES2CES1HSD11B1HSD11B2HSD17B1
SCHEMBL9652506 0.91 HSD11B1 (0.85) CES2CES1HSD11B1HSD11B2HSD17B1
SCHEMBL9342337 0.91 HSD11B1 (0.85) CES2CES1HSD11B1HSD11B2HSD17B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0272478-B1 GLYCYRRHETIC ACID DERIVATIVES AND USE THEREOF SANWA KAGAKU KENKYUSHO CO., LTD. (JP) 1993-01-20 EP disclosed
US-4871740-A ANTIULCER AGENT; REDUCTION OF SIDE EFFECTS FROM STEROIDS SANWA KAGAKU KENKYUSHO CO., LTD. (JP) 1989-10-03 US disclosed
EP-0272478-A1 Glycyrrhetic acid derivatives and use thereof SANWA KAGAKU KENKYUSHO CO., LTD. (JP) 1988-06-29 EP disclosed