Compound Detail

CHEMBL450327

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COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL450327
Phase	Preclinical
Structure Type	MOL
InChI Key	XVUIGVGFVWRFJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

1.69

ALogP

HBA

HBD

139.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.89

IC50 1 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	7.89	7.89	12.9	2
Collagenase CHEMBL2095216	Ki	7.72	7.72	19.0	1
Collagenase ColA CHEMBL2802	Ki	7.72	7.72	19.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.7	7.7	20.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	7.62	7.62	24.0	2
Interstitial collagenase CHEMBL332	IC50	7.41	7.41	38.9	1
Interstitial collagenase CHEMBL332	Ki	7.41	7.41	39.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	13.0	nM	7.89	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	12.88	nM	7.89	Inhibition of MMP2	17275314
Collagenase ColA	Ki	=	19.0	nM	7.72	Inhibitory activity against clostridium histolyticum collagenase	11405662
Collagenase	Ki	=	19.0	nM	7.72	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
Neutrophil collagenase	Ki	=	20.0	nM	7.7	Inhibitory activity against Matrix metalloprotease-8	11020282
Matrix metalloproteinase-9	Ki	=	24.0	nM	7.62	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	23.99	nM	7.62	Inhibition of MMP9	17275314
Interstitial collagenase	IC50	=	38.9	nM	7.41	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	39.0	nM	7.41	Inhibitory activity against matrix metalloprotease-1	11020282

PubMed	DOI	Target Context	# Activities
11405662	10.1021/jm010087e	Collagenase ColA	1
11020282	10.1021/jm000027t	Interstitial collagenase	1
11020282	10.1021/jm000027t	72 kDa type IV collagenase	1
11020282	10.1021/jm000027t	Neutrophil collagenase	1
11020282	10.1021/jm000027t	Matrix metalloproteinase-9	1
11020282	10.1021/jm000027t	Collagenase	1
11020282	10.1021/jm000027t	Carbonic anhydrase 1	1
11020282	10.1021/jm000027t	Carbonic anhydrase 2	1
11020282	10.1021/jm000027t	Carbonic anhydrase 4	1
17275314	10.1016/j.bmc.2007.01.011	Interstitial collagenase	1
17275314	10.1016/j.bmc.2007.01.011	72 kDa type IV collagenase	1
17275314	10.1016/j.bmc.2007.01.011	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine