SCHEMBL8337661

SCHEMBL8337661

CCC1=C(C(=O)OCCC#N)[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(OC)=N1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADRA1A P35348 1/20 0.36
CACNA1D Q01668 6/20 0.35
CACNA1F O60840 5/20 0.35
CACNA1S Q13698 5/20 0.35
CACNA1C Q13936 5/20 0.35
ADORA3 P0DMS8 1/20 0.34
BCL9 O00512 1/20 0.34
CTNNB1 P35222 1/20 0.34
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
POLB P06746 1/20 0.33
MGLL Q99685 1/20 0.33
SLC6A2 P23975 1/20 0.32
SLC6A4 P31645 1/20 0.32
SLC6A3 Q01959 1/20 0.32

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
SCHEMBL6197215 1.00 ADRA1A (0.36) ADRA1ACACNA1DCACNA1FCACNA1SCACNA1C
SCHEMBL8596050 0.89 ADRA1A (0.31) ADRA1ABCL9CTNNB1KMT2A
SCHEMBL6782160 0.86 ADRA1A (0.36) ADRA1ACACNA1DCACNA1FCACNA1SCACNA1C
SCHEMBL6786377 0.84
SCHEMBL6217186 0.82 ADRA1A (0.37) ADRA1ACACNA1DCACNA1FCACNA1SCACNA1C
SCHEMBL6646229 0.79 ADRA1D (0.39) ADRA1ACACNA1DCACNA1FCACNA1SCACNA1C
SCHEMBL6216267 0.78 PDE1C (0.38) CACNA1DCACNA1FCACNA1SCACNA1CMGLL
SCHEMBL6715281 0.77 BCL9 (0.35) ADRA1ACACNA1DCACNA1FCACNA1SCACNA1C
SCHEMBL6715274 0.77 BCL9 (0.35) ADRA1ACACNA1DCACNA1FCACNA1SCACNA1C
SCHEMBL6782795 0.77 ADRA1A (0.36) ADRA1ACACNA1DCACNA1CADORA3MEN1

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-5942517-A ANTAGONIST OF ALPHA(1C) RECEPTORS; TREATMENT OF BENIGN PROSTATIC HYPERPLASIA SYNAPTIC PHARMACEUTICAL CORPORATION (US) 1999-08-24 US disclosed