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. Author manuscript; available in PMC: 2020 Aug 10.
Published in final edited form as: Nature. 2020 Feb 10;579(7800):609–614. doi: 10.1038/s41586-020-2027-0

Extended Data Table 3.

Pharmacokinetics of three melatonin receptor type-selective ligands

Compound pIC50 (Emax %) pEC50 (IA) Cmaxa (ng/ml_) AUCb (hr*ng/ml_) T1/2c (hr) CLd (mL/min/kg) Vsse Brain/Plasma ratio
graphic file with name nihms-1555350-t0043.jpg
ZINC 128734226
MT2 -selective		 pIC50
MT1 – 6.8 (48%) MT2 – 8.2 (80%)		 1922.8 282.1 0.29 117.9 1.11 1.58 (30’)
graphic file with name nihms-1555350-t0044.jpg
ZINC555417447
MT1-selective inverse agonist		 pEC50
MT1 – 7.4 (IA) MT2 – 5.8 (IA)		 1948.6 494.5 0.27 67.11 1.11 3.03 (30’)
graphic file with name nihms-1555350-t0045.jpg
ZINC157673384
MT,-selective inverse agonist		 pEC50
MT1 – 7.7 (IA) MT2 – 6.2 (IA)		 1299.6 563.8 0.32 58.48 1.38 1.43 (30’)
a.

Cmax: Maximum concentration

b.

AUC: Area under plasma concentration-time curve

c.

Half-life

d.

Clearance

e.

Volume of distribution at steady-state

UCSF4226 (‘4226), UCSF7447 (‘7447), UCSF3384 (‘3384)