Compound Detail

CHEMBL311336

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL311336
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGSTVUAZFACDLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

2.42

ALogP

HBA

HBD

95.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.96

IC50 2 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	7.96	7.96	11.0	2
Neutrophil collagenase CHEMBL4588	Ki	7.89	7.89	13.0	1
Macrophage metalloelastase CHEMBL2594	IC50	7.8	7.8	16.0	1
Collagenase CHEMBL2095216	Ki	7.77	7.77	17.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	7.57	7.57	26.9	2
Interstitial collagenase CHEMBL332	IC50	7.37	7.37	42.7	1
Interstitial collagenase CHEMBL332	Ki	7.37	7.37	43.0	1
Stromelysin-1 CHEMBL283	Ki	7.04	7.04	92.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.73	6.73	185.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	11.0	nM	7.96	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	10.96	nM	7.96	Inhibition of MMP2	17275314
Neutrophil collagenase	Ki	=	13.0	nM	7.89	Inhibitory activity against Matrix metalloprotease-8	11020282
Macrophage metalloelastase	IC50	=	16.0	nM	7.8	Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]ela...	9871508
Collagenase	Ki	=	17.0	nM	7.77	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
Matrix metalloproteinase-9	Ki	=	27.0	nM	7.57	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	26.92	nM	7.57	Inhibition of MMP9	17275314
Interstitial collagenase	IC50	=	42.66	nM	7.37	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	43.0	nM	7.37	Inhibitory activity against matrix metalloprotease-1	11020282
Stromelysin-1	Ki	=	92.0	nM	7.04	Inhibition activity against recombinant human stromelysin (Matrix metalloproteas...	9258358
Carbonic anhydrase 4	Ki	=	185.0	nM	6.73	Inhibitory activity against bCA -IV	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