SCHEMBL27516111

SCHEMBL27516111

CC1=C(C(=O)OCCC#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCCCc2ccccc2)=C(C)N1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA1A P35348 2/20 0.58
CACNA1B Q00975 2/20 0.57
ADRA2A P08913 1/20 0.55
ADRA2B P18089 1/20 0.55
ADRA2C P18825 1/20 0.55
ADRA1D P25100 1/20 0.55
ADRA1B P35368 1/20 0.55
ADORA3 P0DMS8 2/20 0.55
CACNA1C Q13936 9/20 0.54
CACNA1F O60840 8/20 0.54
CACNA1D Q01668 8/20 0.54
CACNA1S Q13698 8/20 0.54
PDE1C Q14123 1/20 0.53
MEN1 O00255 2/20 0.50
KMT2A Q03164 2/20 0.50
MAPT P10636 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
MLNR O43193 1/20 0.50
NR1I2 O75469 1/20 0.50
CACNA1H O95180 1/20 0.50

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
SCHEMBL7237835 0.91 PDE1C (0.65) ADRA1ACACNA1BADRA2AADRA2BADRA2C
SCHEMBL27544297 0.90 ADORA3 (0.53) CACNA1BADORA3CACNA1CCACNA1FCACNA1D
SCHEMBL27516090 0.89 ADORA3 (0.47) ADRA1ACACNA1BADORA3CACNA1CCACNA1F
SCHEMBL7236173 0.88 CACNA1B (0.66) ADRA1ACACNA1BADRA2AADRA2BADRA2C
SCHEMBL27541954 0.87 ADORA3 (0.46) ADRA1ACACNA1BADORA3CACNA1CCACNA1F
SCHEMBL27566516 0.87 ABCC1 (0.56) ADRA1ACACNA1BADORA3CACNA1CCACNA1F
SCHEMBL28742845 0.86 KDM4E (0.56) ADRA1ACACNA1BADORA3CACNA1CCACNA1F
SCHEMBL27517411 0.85 ADORA3 (0.59) ADRA1ACACNA1BADORA3CACNA1CCACNA1F
SCHEMBL5854523 0.85 CACNA1B (0.80) ADRA1ACACNA1BADORA3CACNA1CCACNA1F
SCHEMBL5854519 0.85 CACNA1B (0.80) ADRA1ACACNA1BADORA3CACNA1CCACNA1F

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
CN-1261348-A Dihydropyridine derivatives AJINOMTO CO INC (JP) 2000-07-26 CN disclosed