Compound Detail

CHEMBL55110

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O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55110
Phase	Preclinical
Structure Type	MOL
InChI Key	UGMRVUAZVAXFHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.3

MW (Da)

2.66

ALogP

HBA

HBD

129.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 14 meas. best 8.82

IC50 1 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	8.82	8.82	1.5	3
Matrix metalloproteinase-9 CHEMBL321	Ki	8.7	8.7	2.0	3
Neutrophil collagenase CHEMBL4588	Ki	8.62	8.62	2.4	2
Collagenase CHEMBL2095216	Ki	7.92	7.92	12.0	2
Interstitial collagenase CHEMBL332	IC50	7.21	7.21	61.7	1
Interstitial collagenase CHEMBL332	Ki	7.21	7.21	62.0	2
Carbonic anhydrase 2 CHEMBL205	Ki	6.93	6.93	118.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.87	6.87	136.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	1.5	nM	8.82	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	1.5	nM	8.82	Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)	10794702
72 kDa type IV collagenase	Ki	=	1.514	nM	8.82	Inhibition of MMP2	17275314
Matrix metalloproteinase-9	Ki	=	2.0	nM	8.7	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	2.0	nM	8.7	Inhibitory activity against the Matrix metalloprotease-9	10794702
Matrix metalloproteinase-9	Ki	=	1.995	nM	8.7	Inhibition of MMP9	17275314
Neutrophil collagenase	Ki	=	2.4	nM	8.62	Inhibitory activity against Matrix metalloprotease-8	11020282
Neutrophil collagenase	Ki	=	2.4	nM	8.62	Inhibitory activity against the Matrix Metalloprotease-8	10794702
Collagenase	Ki	=	12.0	nM	7.92	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
Collagenase	Ki	=	12.0	nM	7.92	Inhibitory activity against the Clostridium histolyticum collagenase (ChC)	10794702
Interstitial collagenase	IC50	=	61.66	nM	7.21	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	62.0	nM	7.21	Inhibitory activity against matrix metalloprotease-1	11020282
Interstitial collagenase	Ki	=	62.0	nM	7.21	Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)	10794702
Carbonic anhydrase 2	Ki	=	118.0	nM	6.93	Inhibitory activity against human isoenzyme Carbonic anhydrase II	11020282
Carbonic anhydrase 4	Ki	=	136.0	nM	6.87	Inhibitory activity against bCA -IV	11020282

PubMed	DOI	Target Context	# Activities
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
10794702	10.1021/jm990594k	Interstitial collagenase	1
10794702	10.1021/jm990594k	72 kDa type IV collagenase	1
10794702	10.1021/jm990594k	Neutrophil collagenase	1
10794702	10.1021/jm990594k	Matrix metalloproteinase-9	1
10794702	10.1021/jm990594k	Collagenase	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