Compound Detail

CHEMBL71037

Enter ChEMBL ID:

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

CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL71037
Phase	Preclinical
Structure Type	MOL
InChI Key	MFTQITSPGQORDA-NEPJUHHUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

-0.80

ALogP

HBA

HBD

174.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 16 meas. best 8.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor XI CHEMBL2820	IC50	8.55	8.55	2.8	3
Tryptase CHEMBL2095193	IC50	8.4	8.3667	4.0	6
Unchecked CHEMBL612545	IC50	8.4	8.4	4.0	1
Serine protease 1 CHEMBL209	IC50	8.35	8.35	4.5	1
Trypsin CHEMBL2095204	IC50	7.3	7.3	50.0	2
Serine protease 1 CHEMBL3769	IC50	7.14	7.14	72.0	1
Urokinase-type plasminogen activator CHEMBL3286	IC50	6.87	6.87	135.0	1
Plasminogen CHEMBL3204	IC50	6.37	6.37	430.0	1

Parameter	Value	Units	Species
T1/2	48.0	hr	-
T1/2	8.0	hr	-
T1/2	48.0	hr	-
T1/2	8.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor XI	IC50	=	2.8	nM	8.55	Irreversible inhibition of human factor 11a	24405333
Coagulation factor XI	IC50	=	2.8	nM	8.55	Inhibition of human factor 11a using S-2366 substrate incubated for 3 mins by sp...	29775297
Coagulation factor XI	IC50	=	2.8	nM	8.55	Inhibition of human FXIa	37037122
Tryptase	IC50	=	4.0	nM	8.4	Inhibitory concentration against human tryptase	12372541
Tryptase	IC50	=	4.0	nM	8.4	Inhibitory activity against human tryptase	15081015
Tryptase	IC50	=	4.0	nM	8.4	Inhibitory activity of compound against human tryptase was determined	15081014
Tryptase	IC50	=	4.0	nM	8.4	In vitro inhibition of human tryptase.	12372540
Unchecked	IC50	=	4.0	nM	8.4	Inhibition of human Tryptase	20970895
Serine protease 1	IC50	=	4.5	nM	8.35	Inhibitory activity against trypsin	15081015
Tryptase	IC50	=	5.0	nM	8.3	Inhibition of human lung tryptase using Z-glypro-arg-AMC incubated for 3 mins by...	29775297
Tryptase	IC50	=	5.0	nM	8.3	Inhibition of human tryptase	37037122
Trypsin	IC50	=	50.0	nM	7.3	Inhibition of trypsin (unknown origin) using Chromozyme-TRY substrate incubated ...	29775297
Trypsin	IC50	=	50.0	nM	7.3	Inhibition of human trypsin	37037122
Serine protease 1	IC50	=	72.0	nM	7.14	Inhibitory activity against bovine trypsin	15081015
Urokinase-type plasminogen activator	IC50	=	135.0	nM	6.87	Inhibitory activity against Urokinase-type plasminogen activator	15081015
Plasminogen	IC50	=	430.0	nM	6.37	Inhibitory activity against plasmin	15081015

PubMed	DOI	Target Context	# Activities
12372541	10.1016/s0960-894x(02)00689-3	Unchecked	5
12372540	10.1016/s0960-894x(02)00688-1	Cavia porcellus	5
12372540	10.1016/s0960-894x(02)00688-1	Unchecked	5
29775297	10.1021/acs.jmedchem.8b00173	Oryctolagus cuniculus	3
12372541	10.1016/s0960-894x(02)00689-3	No relevant target	2
15081015	10.1016/j.bmcl.2004.02.012	Serine protease 1	2
12372540	10.1016/s0960-894x(02)00688-1	ADMET	2
37037122	10.1021/acs.jmedchem.2c02130	Trypsin	1
12372541	10.1016/s0960-894x(02)00689-3	Tryptase	1
29775297	10.1021/acs.jmedchem.8b00173	Tryptase	1
24405333	10.1021/jm401670x	Coagulation factor XI	1
20970895	10.1016/j.ejmech.2010.09.035	Unchecked	1
12372540	10.1016/s0960-894x(02)00688-1	Tryptase	1
15081014	10.1016/j.bmcl.2004.02.011	Tryptase	1
15081015	10.1016/j.bmcl.2004.02.012	Tissue-type plasminogen activator	1
15081015	10.1016/j.bmcl.2004.02.012	Urokinase-type plasminogen activator	1
15081015	10.1016/j.bmcl.2004.02.012	Coagulation factor X	1
15081015	10.1016/j.bmcl.2004.02.012	Plasminogen	1
15081015	10.1016/j.bmcl.2004.02.012	Prothrombin	1
15081015	10.1016/j.bmcl.2004.02.012	Unchecked	1

Data from ChEMBL 36 via Core Engine