Table Info

Table 3.

The structures and activities of newly designed non-covalent proteasome inhibitors

ID	Substituent			Predicted pIC₅₀		Synthetic accessibility	Drug-likeness Lipinski
ID	R¹	R²	R³	CoMFA	CoMSIA	Synthetic accessibility	Drug-likeness Lipinski
C20	H	H	H	7.303	7.164	3.02	Yes
D1	Me	H	H	7.311	7.306	3.14	Yes
D2	H	CHO	H	7.369	7.233	3.56	Yes
D3	H	COOH	H	7.322	7.233	3.63	Yes
D4	H	NH₂	H	7.317	7.207	3.56	Yes
D5	H	H	F	7.394	7.190	3.20	Yes
D6	H	H	CHO	7.436	7.613	3.18	Yes
D7	H	H	COOH	7.435	7.652	3.29	Yes
D8				7.323	7.287	2.61	Yes
D9	Me	H	F	7.416	7.331	3.32	Yes
D10	Me	H	CHO	7.498	7.756	3.30	Yes
D11	Me	H	COOH	7.432	7.792	3.41	Yes
D12	H	COOH	F	7.425	7.258	3.79	Yes
D13	H	COOH	CHO	7.466	7.680	3.79	Yes
D14	H	COOH	COOH	7.458	7.718	3.89	Yes
D15	H	NH₂	F	7.388	7.232	3.73	Yes
D16	H	NH₂	CHO	7.437	7.649	3.72	Yes
D17	H	NH₂	COOH	7.431	7.688	3.82	Yes
D18	Me	CHO	COOH	7.349	7.792	3.94	Yes
D19	Me	COOH	F	7.346	7.364	3.91	Yes
D20	Me	COOH	CHO	7.450	7.788	3.90	Yes
D21	Me	COOH	COOH	7.362	7.823	4.01	Yes
D22	Me	NH₂	F	7.442	7.373	3.85	Yes
D23	Me	NH₂	CHO	7.522	7.794	3.83	Yes
D24	Me	NH₂	COOH	7.468	7.828	3.94	Yes

Supplementary materials

The supplementary material for this article is available at: https://www.explorationpub.com/uploads/Article/file/100829_sup_1.pdf.

Declarations

Author contributions

MY: Conceptualization, Investigation, Validation, Writing—original draft, Writing—review & editing. HJ: Conceptualization, Data curation, Validation. FS: Conceptualization, Investigation. QC: Conceptualization, Investigation, Formal analysis. PC: Conceptualization, Project administration, Writing—review & editing, Supervision. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

All relevant data is contained within the manuscript.

Funding

Not applicable.

Copyright

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