SCHEMBL29954552

SCHEMBL29954552

[C-]#[N+]C(C(N)=O)N1CCNCC1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 6/20 0.40
SLC6A4 P31645 1/20 0.33
CA2 P00918 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA9 Q16790 1/20 0.32
CHKA P35790 1/20 0.31
SIGMAR1 Q99720 3/20 0.31
CYP2D6 P10635 1/20 0.31
CYP19A1 P11511 1/20 0.31
CHRNB2 P17787 1/20 0.31
CHRNA3 P32297 1/20 0.31
CHRNA4 P43681 1/20 0.31
CHRNB3 Q05901 1/20 0.31
CHRNA6 Q15825 1/20 0.31
CHRM2 P08172 1/20 0.30
CHRM1 P11229 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
SCHEMBL29956312 0.77 HRH3 (0.37) CYP2D6CHRM1
SCHEMBL29952348 0.77 OPRD1 (0.35) OPRD1MEN1KMT2ASIGMAR1
SCHEMBL29955064 0.74 ALDH1A1 (0.37) CA2MEN1KMT2ACA12CA1
SCHEMBL29957200 0.70 CHRM2 (0.44) SIGMAR1CHRM2CHRM1
SCHEMBL8809418 0.69 OPRD1 (0.39) OPRD1SLC6A4CA2MEN1KMT2A
SCHEMBL27843084 0.69 OPRD1 (0.39) OPRD1SLC6A4CA2MEN1KMT2A
SCHEMBL931665 0.69 SIGMAR1 (0.43) OPRD1SLC6A4CA2MEN1KMT2A
SCHEMBL29957972 0.69 OPRD1 (0.43) OPRD1
SCHEMBL29954675 0.69 USP2 (0.45) MEN1KMT2ACHRM2CHRM1
SCHEMBL29956333 0.68 OPRM1 (0.40) OPRD1

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-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed