SCHEMBL8544903

SCHEMBL8544903

C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3CCC4NCCC[C@]4(C)[C@H]3CC[C@]12C

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 13/20 0.54
SRD5A1 P18405 2/20 0.44
SRD5A2 P31213 1/20 0.44
AKR1B10 O60218 1/20 0.42
AKR1B1 P15121 1/20 0.42
EFNA1 P20827 1/20 0.42
EPHA2 P29317 1/20 0.42
PSEN1 P49768 1/20 0.42
PSEN2 P49810 1/20 0.42
APH1B Q8WW43 1/20 0.42
NCSTN Q92542 1/20 0.42
APH1A Q96BI3 1/20 0.42
PSENEN Q9NZ42 1/20 0.42
MEN1 O00255 1/20 0.42
LMNA P02545 1/20 0.42
KMT2A Q03164 1/20 0.42
HSD17B10 Q99714 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
CDC25A P30304 1/20 0.39

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
SCHEMBL8540006 1.00 GPBAR1 (0.54) GPBAR1SRD5A1SRD5A2AKR1B10AKR1B1
SCHEMBL14160671 0.82 SRD5A1 (0.66) SRD5A1SRD5A2LMNACDC25A
SCHEMBL7705921 0.80 GPBAR1 (0.64) GPBAR1AKR1B10AKR1B1EFNA1EPHA2
SCHEMBL8677504 0.79 GPBAR1 (0.69) GPBAR1AKR1B10AKR1B1EFNA1EPHA2
SCHEMBL8542081 0.79 GPBAR1 (0.51) GPBAR1SRD5A1SRD5A2
SCHEMBL8544324 0.77 GPBAR1 (0.54) GPBAR1SRD5A1SRD5A2AKR1B10AKR1B1
SCHEMBL8079488 0.77 SRD5A2 (0.37) SRD5A1SRD5A2
SCHEMBL8079491 0.77 SRD5A2 (0.37) SRD5A1SRD5A2
SCHEMBL3869928 0.72 SRD5A1 (0.38) SRD5A1SRD5A2KMT2A
SCHEMBL15121547 0.72 SRD5A1 (0.38) SRD5A1SRD5A2KMT2A

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
US-5760045-A BENIGN PROSTATIC HYPERPLASIA MERCK & CO., INC. (US) 1998-06-02 US claimed