Table 5Summary of in vitro ADMET/PK Properties of the GPR35 Antagonist Probe

Probe CID
Probe ML#
BCCG MLS-#
Aqueous Solubility (μg/mL)a [ μM]a (@ pH)

(1×PBS 7.4)
PAMPA Pe (×10−6 cm/s)b (@ pH)Plasma Protein Binding (% Bound)Plasma Stabilityc
Human/Mouse 1× PBS, pH 7.4
Hepatic Microsome Stabilityd
Human/Mouse
NADPH minus
Hepatic Toxicitye
LC50 (μM)
Human 1μM/10μMMouse 1μM/10μM
CID9581011
ML194
MLS-0300303
m.w. 395.4
0.31 (5.0)
0.51 (6.2)
0.59 (7.4)
0.38 (PBS)
0.78 (5.0)
1.3 (6.2)1.5 (7.4)
0.96 (PBS)
852 (5.0)*
991(6.2)*
586(7.4)*
98.09/97.5497.85/98.6111.28/31.49
2.09/1.42
18.46
0.88/0.65
0.79/44.16
>50
a

in aqueous buffer (phosphate-free), pH’s 5.0/6.2/7.4 or 1X phosphate buffered saline (PBS) pH7.4 (in red font); in μM units in blue italicized text

b

in aqueous buffer (phosphate-free); Donor compartment pH’s 5.0/6.2/7.4; Acceptor compartment pH 7.4

c

% remaining at 3 hr; in Plasma: PBS, (1:1), pH 7.4 (red font); % remaining at 32 hrs in 1X PBS only (in blue font)

d

% remaining at 1 hr; without NADPH regenerating system (red font)

e

towards Fa2N-4 immortalized human hepatocytes

*

Cmpd was significantly trapped in the membrane

From: Selective GPR35 Antagonists - Probe 3

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Probe Reports from the NIH Molecular Libraries Program [Internet].

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