Compound Detail

CHEMBL1615215

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NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1615215
Phase	Preclinical
Structure Type	MOL
InChI Key	QRZYENXYGGOPSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

283.4

MW (Da)

1.40

ALogP

HBA

HBD

101.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H17N3O3S
MW	283.35
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	-1.85

Activity Summary

Ki 13 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.15	8.15	7.0	2
Carbonic anhydrase 9 CHEMBL3594	Ki	8.14	8.14	7.3	2
Carbonic anhydrase 2 CHEMBL205	Ki	6.65	6.65	226.0	4
Carbonic anhydrase 1 CHEMBL261	Ki	6.33	6.33	470.0	2
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	6.29	6.29	509.0	1
Unchecked CHEMBL612545	Ki	6.25	6.25	565.0	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	6.13	6.13	733.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	7.0	nM	8.15	Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m...	21361354
Carbonic anhydrase 12	Ki	=	7.0	nM	8.15	Inhibition of human carbonic anhydrase 12 for 15 mins by stopped flow CO2 hydrat...	26810836
Carbonic anhydrase 9	Ki	=	7.3	nM	8.14	Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi...	21361354
Carbonic anhydrase 9	Ki	=	7.3	nM	8.14	Inhibition of human carbonic anhydrase 9 for 15 mins by stopped flow CO2 hydrati...	26810836
Carbonic anhydrase 2	Ki	=	226.0	nM	6.65	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by...	21145236
Carbonic anhydrase 2	Ki	=	226.0	nM	6.65	Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO...	21361354
Carbonic anhydrase 2	Ki	=	226.0	nM	6.65	Inhibition of human carbonic anhydrase 2 for 15 mins by stopped flow CO2 hydrati...	26810836
Carbonic anhydrase 2	Ki	=	226.0	nM	6.65	Inhibition of human CA II	38308950
Carbonic anhydrase 1	Ki	=	470.0	nM	6.33	Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO...	21361354
Carbonic anhydrase 1	Ki	=	470.0	nM	6.33	Inhibition of human carbonic anhydrase 1 for 15 mins by stopped flow CO2 hydrati...	26810836
Beta-carbonic anhydrase 1	Ki	=	509.0	nM	6.29	Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1...	21145236
Unchecked	Ki	=	565.0	nM	6.25	Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ...	21145236
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Ki	=	733.0	nM	6.13	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