Compound Detail

CHEMBL82868

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL82868
Phase	Preclinical
Structure Type	MOL
InChI Key	QCLOBJCDRHHNCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

1.39

ALogP

HBA

HBD

95.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 7.75

IC50 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	7.75	7.745	18.0	2
Collagenase CHEMBL2095216	Ki	7.57	7.57	27.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.51	7.51	31.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	7.38	7.38	41.7	2
Interstitial collagenase CHEMBL332	IC50	7.22	7.22	60.3	1
Interstitial collagenase CHEMBL332	Ki	7.22	7.22	60.0	1
Stromelysin-1 CHEMBL283	Ki	7.16	7.16	70.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.92	6.92	120.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.84	6.84	145.0	1
Bone morphogenetic protein 1 CHEMBL3898	IC50	4.8	4.8	16000.0	1
Meprin A subunit beta CHEMBL4105879	IC50	4.39	4.39	40470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	18.0	nM	7.75	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	18.2	nM	7.74	Inhibition of MMP2	17275314
Collagenase	Ki	=	27.0	nM	7.57	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
Neutrophil collagenase	Ki	=	31.0	nM	7.51	Inhibitory activity against Matrix metalloprotease-8	11020282
Matrix metalloproteinase-9	Ki	=	42.0	nM	7.38	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	41.69	nM	7.38	Inhibition of MMP9	17275314
Interstitial collagenase	IC50	=	60.26	nM	7.22	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	60.0	nM	7.22	Inhibitory activity against matrix metalloprotease-1	11020282
Stromelysin-1	Ki	=	70.0	nM	7.16	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	=	145.0	nM	6.84	Inhibitory activity against bCA -IV	11020282
Bone morphogenetic protein 1	IC50	=	16000.0	nM	4.8	Inhibition of PCP after 1 hr by fluorescence assay	23134659
Meprin A subunit beta	IC50	=	40470.0	nM	4.39	Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK...	28408220

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
23134659	10.1016/j.bmcl.2012.10.067	Bone morphogenetic protein 1	1
28408220	10.1016/j.bmcl.2017.04.012	Meprin A subunit beta	1

Data from ChEMBL 36 via Core Engine