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. Author manuscript; available in PMC: 2018 Dec 26.
Published in final edited form as: J Chem Inf Model. 2017 Nov 28;57(12):3104–3123. doi: 10.1021/acs.jcim.7b00528

Table 4.

Non-nucleotide Compounds Discussed in This Studyd

graphic file with name nihms965236u3.jpg
No. R R1 X Ki(nm)a Ref.
41c 4-OCF3-Ph 2-t-Bu O 6.0 ± 0.6 24
Substitutions on ring A
42 4-Cl-Ph 3-CF3 O 69 ± 23 24
43 CH2-Ph 3-CF3 O >5000 24
44 2,4-di-F-Ph 4-Me O >5000 24
Replacement of ether linker
45 4-Me-Ph 2-t-Bu NMe >5000 24
46 graphic file with name nihms965236t1.jpg 8.7 ± 1.7 27
47 graphic file with name nihms965236t2.jpg 7.3 ± 0.6 27
48 graphic file with name nihms965236t3.jpg 830 ± 5 27
49 graphic file with name nihms965236t4.jpg 4.3 ± 2.6 27
50 graphic file with name nihms965236t5.jpg b 28
51 graphic file with name nihms965236t6.jpg b 28
Replacement of urea moiety
52 graphic file with name nihms965236t7.jpg 11 30
53 graphic file with name nihms965236t8.jpg 2500 30
54 graphic file with name nihms965236t9.jpg 45 30
55 graphic file with name nihms965236t10.jpg >36,000 27
a

Compounds were tested at the hP2Y1R.

b

Binding Ki values were not reported for compounds 50 and 51, but their reported IC50 values in calcium mobilization determined using a fluorescent imaging plate reader (FLIPR) are 0.14 ± 0.04 and 0.39 ± 0.28 nM, respectively.

c

41, BPTU.

d

Compounds were previously reported and tested in binding at the P2Y1R.