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Table 4 Experimentally validated compounds

From: A multiple classifier system identifies novel cannabinoid CB2 receptor ligands

Data imageIDnumber/
InChiKey
ProbabilityDistance
To closest
pKi ± SEM
or
 % displ.
Z336532434
/
MQIUMQLPFGFWME-UHFFFAOYSA-N
0.820.327.67 ± 0.17
Z28609248
/
HXJYJTXXUOYRSB-UHFFFAOYSA-N
0.810.2916%
Z26476746
/
VYCWCTZNPBMJFW-UHFFFAOYSA-N
0.800.216.54 ± 0.14
Z91179667
/
XGVYRTRSINEVTE-UHFFFAOYSA-N
0.780.1529%
Z32934509
/
OLTBRCMQFCQBIR-UHFFFAOYSA-N
0.780.286.47 ± 0.02
Z28357657
/
NPRYSOPFJOGFSA-UHFFFAOYSA-N
0.780.346.81 ± 0.29
Z30007452
/
VBFKBSAAMKINJD-UHFFFAOYSA-N
0.770.24− 2%
Z27687312
/
IHBHBQAPEZJCNM-UHFFFAOYSA-N
0.770.237.22 ± 0.46
Z46091805
/
QKQCBVJKUBSZOR-UHFFFAOYSA-N
0.760.2438%
Z27687279
/
WTGACPGXOMAZFA-UHFFFAOYSA-N
0.760.2238%
Z44866691
/
WPWBUEOMELTWOC-FCDQGJHFSA-N
0.760.25− 1%
Z28357392
/
VBIMVPWQQQESTK-UHFFFAOYSA-N
0.760.1326%
Z1317886912
/
MEXULSRPIBCDQX-UHFFFAOYSA-N
0.760.283%
Z44867007
/
PCCXRCZRXNECAZ-JLPGSUDCSA-N
0.760.300%
Z237484560
/
LIGIHTRZFDFDAN-UHFFFAOYSA-N
0.750.15− 1%
Z223843850
/
CVSSLUCDGJDGHX-UHFFFAOYSA-N
0.750.32− 5%
Z27019562
/
WNXCAGCQOBOQMO-UHFFFAOYSA-N
0.750.3330%
Z55473655
/
VDTRQSFAESBVFB-UHFFFAOYSA-N
0.750.267%
Z2094674960
/
RISCNDGLDMULEE-UHFFFAOYSA-N
0.750.290%
Z1523102560
/
IXASXIGZGJSBJT-UHFFFAOYSA-N
0.750.3018%
Z27680708
/
HKWXDCJIBMAAFV-UHFFFAOYSA-N
0.740.317.46 ± 0.32
  1. Shown are the structure, enamine identifier (ID number), InChIKey, assigned probability, distance to the training set, and biological activity. Biological activity is shown as pKi (with a standard error of the mean) when available or  % displacement of the radioligand by 10 μM of the compound. Identified novel hits are indicated in italic