Table 2Synthetic Replacements of the Methyl Acetate Side Chain (10 analogs)

SAR AnalysisStructureTarget Potency (μM)
Mean ± S.E.M
Anti-target Potency (μM)
Mean ± S.E.M
Entry No.CIDSIDBroad ID*R1CaCi-2aCaCi-2bCaCi-8aFibroblastsb
ncIC50ncIC50ncIC50ncIC50**
130038599245532BRD-K54502992S3IA4IA2IA2IAND
PBS Solubility: 91.0 μMPlasma Protein Binding: 98%Plasma Stability: >99%Purity (UPLC): 98%
249835816103910823BRD-K23177474S1IA2IA1IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 98%Purity (UPLC): 98%
349835825103910830BRD-K10798115S3IA2IA3IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 70%Purity (UPLC): 99%
449835848103910810BRD-K16789019S1IA2IA1IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 81%Purity (UPLC): >99%
549835835103910835BRD-K48860244S3IA2IA3IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 74%Purity (UPLC): >99%
649835881103910822BRD-K48854225S1IA2IA1IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 57%Purity (UPLC): >99%
749835813103910834BRD-M84860065S26.56 ± 0.792IA215.9 ± 2.21IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 61%Purity (UPLC): 99%
849835873103910811BRD-K04729536S1IA2IA1IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 63%Purity (UPLC): >99%
949835834103910812BRD-A41230630S1IA2IA1IA1IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: NDPlasma Stability: <1.0 %Purity (UPLC): 65%
1049835836103910824BRD-K71142328S3IA2IA334.2 ± 7.91IAND
PBS Solubility: <1.0 μMPlasma Protein Binding: >99%Plasma Stability: 97%Purity (UPLC): >99%

IA = Inactive; ND = Not determined;

*

S = synthesized; P = purchased;

**

CaCi-2 to anti-target fold selectivity

a

In the presence of fluconazole

b

In the absence of fluconazole

c

Number of replicates

From: Identification of small molecules that selectively inhibit fluconazole-resistant Candida albicans in the presence of fluconazole but not in its absence - Probe 2

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

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