Compound Detail

CHEMBL234530

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NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL234530
Phase	Preclinical
Structure Type	MOL
InChI Key	HFLSBITWFGZVGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

562.6

MW (Da)

0.98

ALogP

HBA

HBD

185.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.29

Ki 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	9.29	9.29	0.5	1
Neutrophil collagenase CHEMBL4588	IC50	9.13	9.13	0.7	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	9.0	9.0	1.0	1
72 kDa type IV collagenase CHEMBL333	IC50	8.8	8.8	1.6	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.68	8.68	2.1	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.92	7.92	12.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.19	7.19	65.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.02	7.02	95.0	1
Interstitial collagenase CHEMBL332	IC50	6.84	6.84	143.0	1
Elastase CHEMBL1075146	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.51	nM	9.29	Inhibition of MMP9	19053764
Neutrophil collagenase	IC50	=	0.74	nM	9.13	Inhibition of MMP8	19053764
Matrix metalloproteinase-16	IC50	=	1.0	nM	9.0	Inhibition of MMP16	19053764
72 kDa type IV collagenase	IC50	=	1.57	nM	8.8	Inhibition of human recombinant MMP2 transfected in mouse melanoma cells	19053764
Matrix metalloproteinase-14	IC50	=	2.1	nM	8.68	Inhibition of MMP14	19053764
Carbonic anhydrase 9	Ki	=	12.0	nM	7.92	Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase...	19053764
Carbonic anhydrase 2	Ki	=	65.0	nM	7.19	Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay	19053764
Carbonic anhydrase 1	Ki	=	95.0	nM	7.02	Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay	19053764
Interstitial collagenase	IC50	=	143.0	nM	6.84	Inhibition of MMP1	19053764
Elastase	IC50	=	16000.0	nM	4.8	Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nit...	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 9	1
19053764	10.1021/jm800964f	Carbonic anhydrase 2	1
25462250	10.1016/j.ejmech.2014.10.009	Unchecked	1

Data from ChEMBL 36 via Core Engine