Compound Detail

CHEMBL316169

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COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL316169
Phase	Preclinical
Structure Type	MOL
InChI Key	JRCGNOYYZQLNTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

1.78

ALogP

HBA

HBD

95.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 7.82

IC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL2594	IC50	7.89	7.89	13.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.82	7.82	15.0	2
Neutrophil collagenase CHEMBL4588	Ki	7.72	7.72	19.0	1
Collagenase CHEMBL2095216	Ki	7.7	7.7	20.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	7.46	7.46	34.7	2
Interstitial collagenase CHEMBL332	IC50	7.24	7.24	57.5	1
Interstitial collagenase CHEMBL332	Ki	7.24	7.24	58.0	1
Stromelysin-1 CHEMBL283	Ki	7.07	7.07	86.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.92	6.92	120.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.87	6.87	136.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.71	6.71	195.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	13.0	nM	7.89	Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]ela...	9871508
72 kDa type IV collagenase	Ki	=	15.0	nM	7.82	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	15.14	nM	7.82	Inhibition of MMP2	17275314
Neutrophil collagenase	Ki	=	19.0	nM	7.72	Inhibitory activity against Matrix metalloprotease-8	11020282
Collagenase	Ki	=	20.0	nM	7.7	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
Matrix metalloproteinase-9	Ki	=	35.0	nM	7.46	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	34.67	nM	7.46	Inhibition of MMP9	17275314
Interstitial collagenase	IC50	=	57.54	nM	7.24	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	58.0	nM	7.24	Inhibitory activity against matrix metalloprotease-1	11020282
Stromelysin-1	Ki	=	86.0	nM	7.07	Inhibition activity against recombinant human stromelysin (Matrix metalloproteas...	9258358
Carbonic anhydrase 2	Ki	=	120.0	nM	6.92	Inhibitory activity against human isoenzyme Carbonic anhydrase II	11020282
Carbonic anhydrase 4	Ki	=	136.0	nM	6.87	Inhibitory activity against bCA -IV	11020282
Carbonic anhydrase 1	Ki	=	195.0	nM	6.71	Inhibitory activity against human isoenzyme Carbonic anhydrase I	11020282

PubMed	DOI	Target Context	# Activities
9871508	10.1016/s0960-894x(98)00142-5	Macrophage metalloelastase	1
9258358	10.1021/jm960871c	Stromelysin-1	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