Compound Detail

CHEMBL1801055

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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801055
Phase	Preclinical
Structure Type	MOL
InChI Key	BIHFHTLMZBLJAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

1.70

ALogP

HBA

HBD

114.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.3	9.3	0.5	1
Collagenase 3 CHEMBL280	IC50	9.0	9.0	1.0	1
Interstitial collagenase CHEMBL332	IC50	5.3	5.3	5000.0	1

Parameter	Value	Units	Species
Cmax	4254.64	nM	Rattus norvegicus
F	42.3	%	Rattus norvegicus
T1/2	0.25	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	0.5	nM	9.3	Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-...	20726512
Collagenase 3	IC50	=	1.0	nM	9.0	Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu...	20726512
Interstitial collagenase	IC50	=	5000.0	nM	5.3	Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage o...	20726512

PubMed	DOI	Target Context	# Activities
20726512	10.1021/jm100669j	Rattus norvegicus	4
20726512	10.1021/jm100669j	Collagenase 3	1
20726512	10.1021/jm100669j	72 kDa type IV collagenase	1
20726512	10.1021/jm100669j	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine