SCHEMBL7301603

SCHEMBL7301603

COc1ccc(C[N@+]2(C(=O)CCCC[C@@](C#N)(c3ccccc3)C(C)C)CCCC2C(N)=O)cc1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 3/20 0.36
EBP Q15125 2/20 0.35
SIGMAR1 Q99720 2/20 0.35
LMNA P02545 4/20 0.35
ALDH1A1 P00352 1/20 0.35
RAB9A P51151 1/20 0.35
CHRM3 P20309 2/20 0.33
CACNA1G O43497 1/20 0.33
ABCB1 P08183 8/20 0.33
CYP3A4 P08684 6/20 0.33
TSHR P16473 3/20 0.33
KCNH2 Q12809 3/20 0.33
CHRM2 P08172 2/20 0.33
MAPK1 P28482 2/20 0.33
CACNA1F O60840 2/20 0.33
HTR1A P08908 2/20 0.33
ADRA2A P08913 2/20 0.33
DRD2 P14416 2/20 0.33
ADRA2C P18825 2/20 0.33
HTR2A P28223 2/20 0.33

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
SCHEMBL7306036 0.93 EBP (0.41) CACNA1BEBPSIGMAR1CHRM3
SCHEMBL7313731 0.92 CACNA1B (0.38) CACNA1BEBPSIGMAR1CHRM3ABCB1
SCHEMBL7319369 0.92 EPHX1 (0.34) CACNA1BEBPSIGMAR1CHRM3KCNH2
SCHEMBL7302652 0.91 EBP (0.37) CACNA1BEBPSIGMAR1
SCHEMBL7310708 0.91 EBP (0.36) CACNA1BEBPSIGMAR1
SCHEMBL7309476 0.91 EBP (0.36) CACNA1BEBPSIGMAR1CACNA1G
SCHEMBL7315131 0.91 EBP (0.36) CACNA1BEBPSIGMAR1
SCHEMBL7317799 0.90 EBP (0.36) CACNA1BEBPSIGMAR1CHRM3ABCB1
SCHEMBL7314456 0.89 ABCB1 (0.42) CACNA1BEBPSIGMAR1LMNAABCB1
SCHEMBL7309172 0.88 EBP (0.35) CACNA1BEBPSIGMAR1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1041064-A2 N-substituted alpha aminoacid amides as calcium channel modulators ELI LILLY AND COMPANY LIMITED (GB) 2000-10-04 EP disclosed
EP-0805147-A1 Novel N-substituted alpha aminoacid amides as calcium channel modulators LILLY INDUSTRIES LIMITED (GB) 1997-11-05 EP disclosed