Compound Detail

CHEMBL4558285

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Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4558285
Phase	Preclinical
Structure Type	MOL
InChI Key	DFCWVDGZBOIYOG-FSRHSHDFSA-N
Parent Compound	CHEMBL4596052
Active Moiety	CHEMBL4596052

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.2

MW (Da)

First in Class Prodrug

Molecular Formula	C22H20BClF3N3O3
MW	477.68

IC50 10 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kallikrein-5 CHEMBL4447	IC50	8.3	8.3	5.0	1
Kallikrein-8 CHEMBL4812	IC50	8.2	8.2	6.3	1
Plasma kallikrein CHEMBL2000	IC50	7.7	7.7	19.9	1
Kallikrein-14 CHEMBL2641	IC50	7.5	7.5	31.6	1
Kallikrein-1 CHEMBL2319	IC50	6.6	6.6	251.2	1
Coagulation factor X CHEMBL244	IC50	6.4	6.4	398.1	1
Prothrombin CHEMBL204	IC50	5.9	5.9	1258.9	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	IC50	5.9	5.9	1258.9	1
Urokinase-type plasminogen activator CHEMBL3286	IC50	5.1	5.1	7943.3	1
Kallikrein-7 CHEMBL2443	IC50	4.1	4.1	79432.8	1

Parameter	Value	Units	Species
T1/2	1000.0	hr	-
T1/2	1.167	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kallikrein-5	IC50	=	5.012	nM	8.3	Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus...	31521475
Kallikrein-8	IC50	=	6.31	nM	8.2	Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 r...	31521475
Plasma kallikrein	IC50	=	19.95	nM	7.7	Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed ...	31521475
Kallikrein-14	IC50	=	31.62	nM	7.5	Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 resi...	31521475
Kallikrein-1	IC50	=	251.19	nM	6.6	Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage ...	31521475
Coagulation factor X	IC50	=	398.11	nM	6.4	Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 ...	31521475
Suppressor of tumorigenicity 14 protein	IC50	=	1258.93	nM	5.9	Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596...	31521475
Prothrombin	IC50	=	1258.93	nM	5.9	Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 re...	31521475
Urokinase-type plasminogen activator	IC50	=	7943.28	nM	5.1	Inhibition of recombinant human C-terminal 10-His-tagged urokinase (M1 to L431 r...	31521475
Kallikrein-7	IC50	=	79432.82	nM	4.1	Inhibition of recombinant human C-terminal 10-His-tagged KLK7 (Glu23 to His252 r...	31521475

PubMed	DOI	Target Context	# Activities
31521475	10.1016/j.bmcl.2019.126675	ADMET	8
31521475	10.1016/j.bmcl.2019.126675	No relevant target	4
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-5	3
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-1	1
31521475	10.1016/j.bmcl.2019.126675	Plasma kallikrein	1
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-7	1
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-8	1
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-14	1
31521475	10.1016/j.bmcl.2019.126675	Suppressor of tumorigenicity 14 protein	1
31521475	10.1016/j.bmcl.2019.126675	Prothrombin	1
31521475	10.1016/j.bmcl.2019.126675	Neutrophil elastase	1
31521475	10.1016/j.bmcl.2019.126675	Urokinase-type plasminogen activator	1
31521475	10.1016/j.bmcl.2019.126675	Coagulation factor X	1
31521475	10.1016/j.bmcl.2019.126675	Unchecked	1

Data from ChEMBL 36 via Core Engine