Compound Detail

CHEMBL1615280

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CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1615280
Phase	Preclinical
Structure Type	MOL
InChI Key	NCAVVYYIUQIEED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

333.4

MW (Da)

3.10

ALogP

HBA

HBD

101.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H19N3O3S
MW	333.41
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-1.77

Activity Summary

Ki 13 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Ki	9.3	9.3	0.5	2
Carbonic anhydrase 2 CHEMBL205	Ki	8.48	8.48	3.3	4
Carbonic anhydrase 12 CHEMBL3242	Ki	8.38	8.375	4.2	2
Carbonic anhydrase 1 CHEMBL261	Ki	8.05	8.05	9.0	2
Unchecked CHEMBL612545	Ki	5.46	5.46	3450.0	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	5.25	5.25	5610.0	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	5.16	5.16	6850.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	0.5	nM	9.3	Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi...	21361354
Carbonic anhydrase 9	Ki	=	0.5	nM	9.3	Inhibition of human carbonic anhydrase 9 for 15 mins by stopped flow CO2 hydrati...	26810836
Carbonic anhydrase 2	Ki	=	3.3	nM	8.48	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by...	21145236
Carbonic anhydrase 2	Ki	=	3.3	nM	8.48	Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO...	21361354
Carbonic anhydrase 2	Ki	=	3.3	nM	8.48	Inhibition of human carbonic anhydrase 2 for 15 mins by stopped flow CO2 hydrati...	26810836
Carbonic anhydrase 2	Ki	=	3.3	nM	8.48	Inhibition of human CA II	38308950
Carbonic anhydrase 12	Ki	=	4.2	nM	8.38	Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m...	21361354
Carbonic anhydrase 12	Ki	=	4.3	nM	8.37	Inhibition of human carbonic anhydrase 12 for 15 mins by stopped flow CO2 hydrat...	26810836
Carbonic anhydrase 1	Ki	=	9.0	nM	8.05	Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO...	21361354
Carbonic anhydrase 1	Ki	=	9.0	nM	8.05	Inhibition of human carbonic anhydrase 1 for 15 mins by stopped flow CO2 hydrati...	26810836
Unchecked	Ki	=	3450.0	nM	5.46	Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ...	21145236
Beta-carbonic anhydrase 1	Ki	=	5610.0	nM	5.25	Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1...	21145236
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Ki	=	6850.0	nM	5.16	Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3...	21145236

Literature References

PubMed	DOI	Target Context	# Activities
21145236	10.1016/j.bmcl.2010.11.064	Carbonic anhydrase 2	1
21145236	10.1016/j.bmcl.2010.11.064	Unchecked	1
21145236	10.1016/j.bmcl.2010.11.064	Beta-carbonic anhydrase 1	1
21145236	10.1016/j.bmcl.2010.11.064	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	1
21361354	10.1021/jm101541x	Carbonic anhydrase 1	1
21361354	10.1021/jm101541x	Carbonic anhydrase 2	1
21361354	10.1021/jm101541x	Carbonic anhydrase 9	1
21361354	10.1021/jm101541x	Carbonic anhydrase 12	1
26810836	10.1016/j.bmc.2016.01.019	Carbonic anhydrase 1	1
26810836	10.1016/j.bmc.2016.01.019	Carbonic anhydrase 2	1
26810836	10.1016/j.bmc.2016.01.019	Carbonic anhydrase 9	1
26810836	10.1016/j.bmc.2016.01.019	Carbonic anhydrase 12	1
38308950	10.1016/j.ejmech.2024.116170	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine