Compound Detail

CHEMBL234529

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COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL234529
Phase	Preclinical
Structure Type	MOL
InChI Key	QSOYTCHABFMDFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

-0.80

ALogP

HBA

HBD

185.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.6

Ki 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Ki	7.89	7.89	13.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.6	7.6	25.3	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	7.36	7.36	44.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.27	7.27	53.7	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.24	7.24	57.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.23	7.23	59.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	7.05	7.05	89.8	1
Interstitial collagenase CHEMBL332	IC50	6.27	6.27	532.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.75	5.75	1765.0	1
Elastase CHEMBL1075146	IC50	4.82	4.65	15000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	13.0	nM	7.89	Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase...	19053764
72 kDa type IV collagenase	IC50	=	25.3	nM	7.6	Inhibition of human recombinant MMP2 transfected in mouse melanoma cells	19053764
Matrix metalloproteinase-16	IC50	=	44.0	nM	7.36	Inhibition of MMP16	19053764
Matrix metalloproteinase-9	IC50	=	53.7	nM	7.27	Inhibition of MMP9	19053764
Carbonic anhydrase 2	Ki	=	57.0	nM	7.24	Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay	19053764
Neutrophil collagenase	IC50	=	59.0	nM	7.23	Inhibition of MMP8	19053764
Matrix metalloproteinase-14	IC50	=	89.8	nM	7.05	Inhibition of MMP14	19053764
Interstitial collagenase	IC50	=	532.0	nM	6.27	Inhibition of MMP1	19053764
Carbonic anhydrase 1	Ki	=	1765.0	nM	5.75	Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay	19053764
Elastase	IC50	=	15000.0	nM	4.82	Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nit...	25462250
Elastase	IC50	=	33000.0	nM	4.48	Inhibition of Pseudomonas aeruginosa pseudolysin using Mca-Arg-Pro-Pro-Gly-Phe-S...	25462250

PubMed	DOI	Target Context	# Activities
19053764	10.1021/jm800964f	Unchecked	2
25462250	10.1016/j.ejmech.2014.10.009	Elastase	2
17251018	10.1016/j.bmcl.2006.12.107	Carbonic anhydrase 1	1
17251018	10.1016/j.bmcl.2006.12.107	Carbonic anhydrase 2	1
17251018	10.1016/j.bmcl.2006.12.107	Carbonic anhydrase 9	1
17251018	10.1016/j.bmcl.2006.12.107	Unchecked	1
19053764	10.1021/jm800964f	Interstitial collagenase	1
19053764	10.1021/jm800964f	72 kDa type IV collagenase	1
19053764	10.1021/jm800964f	Neutrophil collagenase	1
19053764	10.1021/jm800964f	Matrix metalloproteinase-9	1
19053764	10.1021/jm800964f	Matrix metalloproteinase-14	1
19053764	10.1021/jm800964f	Matrix metalloproteinase-16	1
19053764	10.1021/jm800964f	Carbonic anhydrase 1	1
19053764	10.1021/jm800964f	Carbonic anhydrase 2	1
19053764	10.1021/jm800964f	Carbonic anhydrase 9	1
25462250	10.1016/j.ejmech.2014.10.009	Unchecked	1

Data from ChEMBL 36 via Core Engine