Compound Detail

CHEMBL120049

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CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL120049
Phase	Preclinical
Structure Type	MOL
InChI Key	HHJKMUMZRIIHIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.3

MW (Da)

1.58

ALogP

HBA

HBD

95.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.0

IC50 1 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 1 CHEMBL261	Ki	8.0	8.0	10.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.96	7.96	11.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	7.72	7.72	19.0	1
Collagenase CHEMBL2095216	Ki	7.42	7.42	38.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.41	7.41	38.9	2
Neutrophil collagenase CHEMBL4588	Ki	7.0	7.0	101.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	6.91	6.91	122.0	2
Interstitial collagenase CHEMBL332	IC50	6.81	6.81	154.9	1
Interstitial collagenase CHEMBL332	Ki	6.81	6.81	155.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 1	Ki	=	10.0	nM	8.0	Inhibitory activity against human isoenzyme Carbonic anhydrase I	11020282
Carbonic anhydrase 2	Ki	=	11.0	nM	7.96	Inhibitory activity against human isoenzyme Carbonic anhydrase II	11020282
Carbonic anhydrase 4	Ki	=	19.0	nM	7.72	Inhibitory activity against bCA -IV	11020282
Collagenase	Ki	=	38.0	nM	7.42	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
72 kDa type IV collagenase	Ki	=	39.0	nM	7.41	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	38.9	nM	7.41	Inhibition of MMP2	17275314
Neutrophil collagenase	Ki	=	101.0	nM	7.0	Inhibitory activity against Matrix metalloprotease-8	11020282
Matrix metalloproteinase-9	Ki	=	122.0	nM	6.91	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	123.03	nM	6.91	Inhibition of MMP9	17275314
Interstitial collagenase	IC50	=	154.88	nM	6.81	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	155.0	nM	6.81	Inhibitory activity against matrix metalloprotease-1	11020282

PubMed	DOI	Target Context	# Activities
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