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. 2019 Feb 5;27(2):237–251. doi: 10.3727/096504018X15235274183790

Table 5.

Docking Scores and ADME Drug-Like Properties of Cordycepin and the 31 A3AR Agonists Against ADA and A3AR

Ligand Caco-2 PPB (%) CNS HIA (%) Docking Score
ADA A3AR
Cordycepin 2 × 10−6 2 −3.21 69 64.74 61.65
MRS5698 94 × 10−6 76 −2.74 100 30.58 69.41
2-Chloroadenosine 0.7 × 10−6 6 −3.50 46 46.89 66.95
2′-Me-CCPA 33 × 10−6 19 −2.75 100 47.91 72.08
TCPA 0.1 × 10−6 52 −5.70 4 48.24 62.85
NECA 0.4 × 10−6 3 −4.28 31 50.04 74.43
MRE3008F20 11 × 10−6 97 −5.08 100 52.32 54.42
2-Phenylethylyl-adenosine derivative 12 × 10−6 47 −3.43 100 52.91 86.20
Adenosine 0.4 × 10−6 2 −3.72 30 55.21 64.63
GS9667 19 × 10−6 13 −2.93 100 57.20 79.72
Binodenoson 0.6 × 10−6 9 −4.13 34 58.36 84.77
(R,S)-PHPNECA 0.7 × 10−6 6 −3.50 46 59.86 86.73
N(6)-cyclohexyladenosine 16 × 10−6 10 −2.48 100 61.76 69.34
HEMADO 19 × 10−6 13 −2.93 100 63.38 75.65
Cl-IB-MECA 54 × 10−6 63 −2.98 100 64.08 82.17
Regadenoson 0.0 × 10−6 2 −5.30 6 64.31 80.15
Piclidenoson 26 × 10−6 29 −3.01 100 65.25 79.16
Cyclopentyladenosine 10 × 10−6 6 −2.66 100 65.85 68.79
PENECA 3 × 10−6 34 −3.75 92 66.75 87.18
BAY606583 59 × 10−6 81 −2.92 100 67.84 82.66
AB-MECA 2 × 10−6 6 −3.14 84 70.23 73.67
MPC-MECA 9 × 10−6 24 −3.48 100 70.63 76.48
MRS3558 31 × 10−6 52 −3.00 100 73.87 91.86
2-Hexynyl-NECA 2 × 10−6 13 −3.68 89 73.91 93.66
Apadenoson 5 × 10−6 22 −3.70 98 75.72 103.78
CCPA 26 × 10−6 19 −2.35 100 76.71 74.97
(S)-PIA 35 × 10−6 13 −2.19 100 77.12 80.90
CP608,039 35 × 10−6 13 −2.19 100 77.80 80.02
CGS21680 0.0 × 10−6 45 −6.03 1 78.86 108.69
MRS5151 0.4 × 10−6 3 −4.28 31 79.06 98.80
I-ABA 16 × 10−6 10 −2.48 100 80.09 81.03
(R)-PIA 35 × 10−6 13 −2.19 100 81.03 80.12

Caco-2 predicts passive intestinal permeability with the unit cm/s (>7.00 is highly permeable, 1.00–7.00 is moderately permeable, ≤1.00 is poorly permeable). Plasma protein binding (PPB) estimates the overall percentage bound in blood plasma protein. Central nervous system (CNS) values of ≤−3.50 indicate nonpenetrant to CNS; −3.50 to −3.00, weak penetrant; and >−3.00, penetrant. Human intestinal absorption (HIA) values of >70% are highly absorbed; 30%–70%, moderately absorbed; and ≤30%, poorly absorbed.