Compound Detail

CHEMBL113827

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O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113827
Phase	Preclinical
Structure Type	MOL
InChI Key	WKIMWNKNDQXNCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.3

MW (Da)

1.67

ALogP

HBA

HBD

78.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.9

Ki 2 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aminopeptidase N CHEMBL4117	IC50	6.9	6.9	125.0	1
Unchecked CHEMBL612545	IC50	6.9	6.9	125.0	1
Neutrophil collagenase CHEMBL4588	Ki	5.51	5.51	3090.3	2

Parameter	Value	Units	Species
T1/2	0.8	hr	Rattus norvegicus
T1/2	6.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aminopeptidase N	IC50	=	125.0	nM	6.9	Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase	17326615
Unchecked	IC50	=	125.0	nM	6.9	Inhibition of Plasmodium falciparum AM1 using Leu-pNA as substrate preincubated ...	23176597
Neutrophil collagenase	Ki	=	3100.0	nM	5.51	Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)	9464365
Neutrophil collagenase	Ki	=	3090.3	nM	5.51	Inhibition of MMP8	17275314

PubMed	DOI	Target Context	# Activities
17326615	10.1021/jm061169b	Aminopeptidase N	3
28985084	10.1021/acs.jmedchem.7b01444	Plasma	3
28985084	10.1021/acs.jmedchem.7b01444	Liver carboxylesterase 1	2
9464365	10.1021/jm9706426	Neutrophil collagenase	1
17070058	10.1016/j.bmc.2006.10.010	Aminopeptidase N	1
17275314	10.1016/j.bmc.2007.01.011	Neutrophil collagenase	1
23176597	10.1021/jm301506h	Aminopeptidase N	1
23176597	10.1021/jm301506h	Unchecked	1

Data from ChEMBL 36 via Core Engine