SCHEMBL7953512

SCHEMBL7953512

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

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 1/20 0.40
ADRA1A P35348 2/20 0.40
ADORA3 P0DMS8 1/20 0.40
CACNA1D Q01668 4/20 0.37
CACNA1F O60840 3/20 0.37
CACNA1S Q13698 3/20 0.37
CACNA1C Q13936 3/20 0.37
GUSB P08236 1/20 0.37
EPHX2 P34913 1/20 0.36
ALDH1A1 P00352 3/20 0.35
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
HSD17B10 Q99714 1/20 0.35
HTT P42858 1/20 0.35
ATM Q13315 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
ADRA2A P08913 1/20 0.34
ADRA2B P18089 1/20 0.34

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
SCHEMBL6196130 1.00 SMN1; SMN2 (0.40) SMN1; SMN2ADRA1AADORA3CACNA1DCACNA1F
SCHEMBL6196437 0.82 POLB (0.35) SMN1; SMN2ADRA1AALDH1A1CYP3A4CYP2C9
SCHEMBL8337661 0.75 ADRA1A (0.36) ADRA1AADORA3CACNA1DCACNA1FCACNA1S
SCHEMBL6197215 0.75 ADRA1A (0.36) ADRA1AADORA3CACNA1DCACNA1FCACNA1S
SCHEMBL6200738 0.75 ADRA1A (0.35) SMN1; SMN2ADRA1AADORA3CACNA1DCACNA1F
SCHEMBL6197708 0.74 ADRA1A (0.38) ADRA1ACYP3A4CYP2C9HTTADRA1D
SCHEMBL6196597 0.71 ADORA3 (0.48) SMN1; SMN2ADORA3GUSBALDH1A1HTT
SCHEMBL7239516 0.71 CACNA1B (0.49) ADRA1AADORA3CACNA1DCACNA1FCACNA1S
SCHEMBL6217186 0.70 ADRA1A (0.37) SMN1; SMN2ADRA1AADORA3CACNA1DCACNA1F
SCHEMBL6782795 0.70 ADRA1A (0.36) SMN1; SMN2ADRA1AADORA3CACNA1DCACNA1C

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-6268369-B1 ALPHA SUB 1 INHIBITORS SYNAPTIC PHARMACEUTICAL CORPORATION 2001-07-31 US disclosed