Compound Detail

CHEMBL4536142

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4536142
Phase	Preclinical
Structure Type	MOL
InChI Key	BSZJZZYFEGDCDY-UHFFFAOYSA-N
Parent Compound	CHEMBL4595925
Active Moiety	CHEMBL4595925

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.2

MW (Da)

First in Class Prodrug

Molecular Formula	C22H23BClN3O3
MW	423.71

IC50 9 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kallikrein-5 CHEMBL4447	IC50	8.1	7.9	7.9	2
Plasma kallikrein CHEMBL2000	IC50	6.1	6.1	794.3	1
Prothrombin CHEMBL204	IC50	5.2	5.2	6309.6	1
Kallikrein-8 CHEMBL4812	IC50	5.0	5.0	10000.0	1
Neutrophil elastase CHEMBL248	IC50	4.6	4.6	25118.9	1
Kallikrein-14 CHEMBL2641	IC50	4.6	4.6	25118.9	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	IC50	4.6	4.6	25118.9	1
Coagulation factor X CHEMBL244	IC50	4.5	4.5	31622.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kallikrein-5	IC50	=	7.943	nM	8.1	Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus...	31521475
Kallikrein-5	IC50	=	19.95	nM	7.7	Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus...	31521475
Plasma kallikrein	IC50	=	794.33	nM	6.1	Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed ...	31521475
Prothrombin	IC50	=	6309.57	nM	5.2	Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 re...	31521475
Kallikrein-8	IC50	=	10000.0	nM	5.0	Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 r...	31521475
Kallikrein-14	IC50	=	25118.86	nM	4.6	Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 resi...	31521475
Suppressor of tumorigenicity 14 protein	IC50	=	25118.86	nM	4.6	Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596...	31521475
Neutrophil elastase	IC50	=	25118.86	nM	4.6	Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate incub...	31521475
Coagulation factor X	IC50	=	31622.78	nM	4.5	Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 ...	31521475

PubMed	DOI	Target Context	# Activities
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-5	2
31521475	10.1016/j.bmcl.2019.126675	Kallikrein-1	2
31521475	10.1016/j.bmcl.2019.126675	No relevant target	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