Compound Detail

CHEMBL471537

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CC(C)[C@H](C(=O)NO)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL471537
Phase	Preclinical
Structure Type	MOL
InChI Key	GSWRTFGMHRKLKT-AREMUKBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

604.7

MW (Da)

2.01

ALogP

HBA

HBD

185.2

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.92

Ki 3 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	9.92	9.92	0.1	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.68	9.68	0.2	1
Neutrophil collagenase CHEMBL4588	IC50	9.54	9.54	0.3	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	9.51	9.51	0.3	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	9.49	9.49	0.3	1
72 kDa type IV collagenase CHEMBL333	IC50	9.46	9.46	0.3	1
Carbonic anhydrase 9 CHEMBL3594	Ki	8.48	8.48	3.3	1
Carbonic anhydrase 2 CHEMBL205	Ki	8.38	8.38	4.2	1
Interstitial collagenase CHEMBL332	IC50	8.11	8.11	7.8	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.26	7.26	55.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.14	6.14	730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.12	nM	9.92	Inhibition of MMP13	19053764
Matrix metalloproteinase-9	IC50	=	0.21	nM	9.68	Inhibition of MMP9	19053764
Neutrophil collagenase	IC50	=	0.29	nM	9.54	Inhibition of MMP8	19053764
Matrix metalloproteinase-16	IC50	=	0.31	nM	9.51	Inhibition of MMP16	19053764
Matrix metalloproteinase-14	IC50	=	0.32	nM	9.49	Inhibition of MMP14	19053764
72 kDa type IV collagenase	IC50	=	0.35	nM	9.46	Inhibition of human recombinant MMP2 transfected in mouse melanoma cells	19053764
Carbonic anhydrase 9	Ki	=	3.3	nM	8.48	Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase...	19053764
Carbonic anhydrase 2	Ki	=	4.2	nM	8.38	Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay	19053764
Interstitial collagenase	IC50	=	7.8	nM	8.11	Inhibition of MMP1	19053764
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	55.0	nM	7.26	Inhibition of TACE	19053764
Carbonic anhydrase 1	Ki	=	730.0	nM	6.14	Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay	19053764

PubMed	DOI	Target Context	# Activities
19053764	10.1021/jm800964f	Unchecked	3
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	Collagenase 3	1
19053764	10.1021/jm800964f	Matrix metalloproteinase-14	1
19053764	10.1021/jm800964f	Matrix metalloproteinase-16	1
19053764	10.1021/jm800964f	Disintegrin and metalloproteinase domain-containing protein 17	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

Data from ChEMBL 36 via Core Engine