Compound Detail

CHEMBL441084

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O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441084
Phase	Preclinical
Structure Type	MOL
InChI Key	GBQQHIUTXSUOPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.3

MW (Da)

2.75

ALogP

HBA

HBD

86.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.41

IC50 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	8.41	8.41	3.9	2
Matrix metalloproteinase-9 CHEMBL321	Ki	8.3	8.3	5.0	2
Neutrophil collagenase CHEMBL4588	Ki	8.28	8.28	5.3	1
Collagenase CHEMBL2095216	Ki	7.89	7.89	13.0	1
Interstitial collagenase CHEMBL332	IC50	7.52	7.52	30.2	1
Interstitial collagenase CHEMBL332	Ki	7.52	7.52	30.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.07	7.07	85.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	7.0	7.0	100.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.98	6.98	105.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	3.9	nM	8.41	Inhibitory activity against Matrix metalloprotease-2	11020282
72 kDa type IV collagenase	Ki	=	3.89	nM	8.41	Inhibition of MMP2	17275314
Matrix metalloproteinase-9	Ki	=	5.0	nM	8.3	Inhibitory activity against Matrix metalloprotease-9	11020282
Matrix metalloproteinase-9	Ki	=	5.012	nM	8.3	Inhibition of MMP9	17275314
Neutrophil collagenase	Ki	=	5.3	nM	8.28	Inhibitory activity against Matrix metalloprotease-8	11020282
Collagenase	Ki	=	13.0	nM	7.89	Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter...	11020282
Interstitial collagenase	IC50	=	30.2	nM	7.52	Inhibition of MMP1	17275314
Interstitial collagenase	Ki	=	30.0	nM	7.52	Inhibitory activity against matrix metalloprotease-1	11020282
Carbonic anhydrase 2	Ki	=	85.0	nM	7.07	Inhibitory activity against human isoenzyme Carbonic anhydrase II	11020282
Carbonic anhydrase 4	Ki	=	100.0	nM	7.0	Inhibitory activity against bCA -IV	11020282
Carbonic anhydrase 1	Ki	=	105.0	nM	6.98	Inhibitory activity against human isoenzyme Carbonic anhydrase I	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