Compound Detail

CHEMBL67755

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Nc1c(I)cc(S(N)(=O)=O)cc1I

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67755
Phase	Preclinical
Structure Type	MOL
InChI Key	BYEIAMGUAPMMHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

424.0

MW (Da)

1.13

ALogP

HBA

HBD

86.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C6H6I2N2O2S
MW	424.00
Aromatic Rings	1
Heavy Atoms	13
NP-Likeness	-1.11

Activity Summary

Ki 15 meas. best 7.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.08	5.965	84.0	4
Carbonic anhydrase 9 CHEMBL3594	Ki	7.07	7.07	85.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.91	6.91	124.0	4
Carbonic anhydrase 4 CHEMBL281	Ki	6.55	6.55	280.0	1
Astrosclerin-3 CHEMBL1944499	Ki	6.06	6.06	879.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.85	4.85	14000.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	84.0	nM	7.08	Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3	21251841
Carbonic anhydrase 9	Ki	=	85.0	nM	7.07	Inhibition constant determined against catalytic domain of human cloned carbonic...	12747790
Carbonic anhydrase 2	Ki	=	124.0	nM	6.91	Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)	12747790
Carbonic anhydrase 2	Ki	=	124.0	nM	6.91	Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5	21251841
Carbonic anhydrase 2	Ki	=	124.0	nM	6.91	Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C...	21757360
Carbonic anhydrase 2	Ki	=	124.0	nM	6.91	Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl...	22285172
Carbonic anhydrase 4	Ki	=	280.0	nM	6.55	Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic...	12747790
Unchecked	Ki	=	345.0	nM	6.46	Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3	21251841
Astrosclerin-3	Ki	=	879.0	nM	6.06	Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Esche...	22285172
Unchecked	Ki	=	6910.0	nM	5.16	Inhibition of Salmonella Typhimurium recombinant carbonic anhydrase 1 at pH 8.3 ...	21757360
Unchecked	Ki	=	7000.0	nM	5.16	Inhibition of Salmonella Typhimurium recombinant carbonic anhydrase 2 at pH 8.3 ...	21757360
Carbonic anhydrase 1	Ki	=	14000.0	nM	4.85	Inhibition constant determined against human cloned carbonic anhydrase I	12747790
Carbonic anhydrase 1	Ki	=	14000.0	nM	4.85	Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5	21251841
Carbonic anhydrase 1	Ki	=	14000.0	nM	4.85	Inhibition of human recombinant carbonic anhydrase 1 at pH 7.5 by stopped flow C...	21757360
Carbonic anhydrase 1	Ki	=	14000.0	nM	4.85	Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped fl...	22285172

Literature References

PubMed	DOI	Target Context	# Activities
21251841	10.1016/j.bmc.2010.12.048	Unchecked	2
21757360	10.1016/j.bmc.2011.06.038	Unchecked	2
12747790	10.1021/jm021123s	Carbonic anhydrase 1	1
12747790	10.1021/jm021123s	Carbonic anhydrase 2	1
12747790	10.1021/jm021123s	Carbonic anhydrase 4	1
12747790	10.1021/jm021123s	Carbonic anhydrase 9	1
20158185	10.1021/jm901855h	Carbonic anhydrase	1
21251841	10.1016/j.bmc.2010.12.048	Carbonic anhydrase 1	1
21251841	10.1016/j.bmc.2010.12.048	Carbonic anhydrase 2	1
21757360	10.1016/j.bmc.2011.06.038	Carbonic anhydrase 1	1
21757360	10.1016/j.bmc.2011.06.038	Carbonic anhydrase 2	1
22285172	10.1016/j.bmc.2012.01.007	Astrosclerin-3	1
22285172	10.1016/j.bmc.2012.01.007	Carbonic anhydrase 1	1
22285172	10.1016/j.bmc.2012.01.007	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine