Table 4B, Target SAR Analysis for Compounds 21-34* - Probe Reports from the NIH Molecular Libraries Program

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Entry	lab name	CID	SID	SRID	Structure			IC50 in vitro (nM) (AID 504507)	IC50 in situ (nM) (AID 504482)	% INH ABDH11 at given cpd conc. (AID 504520)			Anti-target(s)^‡ (AID 504520)			Fold Selectivity^§ ABHD11 vs. other SHs (AID 504520)
					R₁	R₂	R₃			30 nM	150 nM	750 nM	30 nM	150 nM	750 nM
					(R₁/R₂)^**		R₃			30 nM	150 nM	750 nM	30 nM	150 nM	750 nM
21	KLH20	50904522	110923246	SR-02000001124-1	Ph	Ph	3,5-difluoro Ph	ND	ND	0	0	50			PAFAH2	0
22	KLH17	50904523	110923247	SR-02000001125-1	Ph	Ph	4-PhOPh	ND	ND	0	0	0			PAFAH2	ND
23	KLH21	50904524	110923248	SR-02000001126-1	Ph	Ph	4-biPh	ND	ND	0	0	0			PAFAH2	ND
24	KLH18	50904525	110923249	SR-02000001127-1	Ph	Ph	6-OMe naphthyl	ND	ND	0	0	25			PAFAH2	ND
25	KLH11	50904528	110923256	SR-02000001134-1	Ph	Ph	C(iBu)₂OH	ND	ND	0	0	50				>1
26	AA37-1	50904526	10923250	SR-02000001128-1	Ph	Ph	CPh2OH	ND	ND	0	0	0				ND
27	AA37-2	50904532	110923251	SR-02000001129-1	Ph	Me	CPh2OH	ND	ND	0	0	75				>1
28	KLH14	50904527	110923252	SR-02000001130-1	Ph	3-bromo Ph	CPh2OH	ND	ND	0	100	100				>5
29	KLH13	50904529	110923254	SR-02000001132-1	Ph	4-bromo Ph	CPh2OH	ND	ND	0	100	100				>5
30	KLH15	50904530	110923255	SR-02000001133-1	Ph	2-naphthal	CPh2OH	ND	ND	0	100	100				>5
31	AA47-2	50918538	113234402	SR-02000001137-1	Piperidyl			ND	ND	100	100	100	LYPLA1	LYPLA1 PAFAH2	LYPLA1 PAFAH2 ESD	0
32	AA51-1	50904531	110923253	SR-02000001131-1			CPh2OH	ND	ND	100	100	100		PAFAH2	LYPLA1 PAFAH2	>1
33	AA43-1	50904533	110923257	SR-02000001135-1	2-(3-methoxypropyl) piperidyl		CPh2OH	ND	ND	0	50	75				>5
34	AA44-2	49837808	103913583	SR-02000001007-1	2-methoxymethyl piperidyl		CPh2OH	1	0.14	100	100	100				>750

*: All compounds listed are synthetic compounds
†: Color scheme: green = active (IC50, inhibition data) or ≥5-fold selective (fold selectivity data)
grey = not determined (ND)
orange = one or more anti-target(s) with >50% INH
yellow = anti-targets(s) with 50% INH
‡: Anti-targets: platelet-activating factor acetylhydrolase type 2 (PAFAH2), esterase D/formylglutathione hydrolase (ESD), lysophospholipases 1 and 2 (LYPLA1 and LYPLA2), N-acylaminoacyl-peptide hydrolase (APEH)
§: Fold selectivity:
--If in vitro IC50 determined: fold selectivity = highest_conc(≤50% INH anti-target)/IC50_target
--If in vitro IC50 not determined: fold selectivity = highest_conc(≤50% INH anti-target)/lowest_conc(≥50% INH target);
--If highest_conc(≤50% INH anti-target) < lowest_conc(≥50% INH target) fold selectivity = 0
**: Naming scheme for combined R1/R2 substituents (all cyclic) includes N
††: Fused at 5-position of triazole; see structure in Table 3

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