Compound Detail

CHEMBL1738787

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NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1738787
Phase	Preclinical
Structure Type	MOL
InChI Key	QZIFPRRIFLBFHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.8

MW (Da)

0.32

ALogP

HBA

HBD

143.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H13ClN6O3S
MW	344.78
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-1.57

Activity Summary

Ki 13 meas. best 9.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Ki	9.12	9.12	0.8	3
Carbonic anhydrase 12 CHEMBL3242	Ki	8.8	8.8	1.6	3
Carbonic anhydrase 14 CHEMBL3510	Ki	8.42	8.42	3.8	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.43	7.43	37.0	2
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	6.47	6.47	340.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	6.35	6.35	451.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.96	5.96	1098.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	0.75	nM	9.12	Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by...	21515057
Carbonic anhydrase 9	Ki	=	0.75	nM	9.12	Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15...	22705188
Carbonic anhydrase 9	Ki	=	0.75	nM	9.12	Inhibition of human CA9 by stopped-flow CO2 hydrase assay	24012377
Carbonic anhydrase 12	Ki	=	1.6	nM	8.8	Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b...	21515057
Carbonic anhydrase 12	Ki	=	1.6	nM	8.8	Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 1...	22705188
Carbonic anhydrase 12	Ki	=	1.6	nM	8.8	Inhibition of human CA12 by stopped-flow CO2 hydrase assay	24012377
Carbonic anhydrase 14	Ki	=	3.8	nM	8.42	Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b...	21515057
Carbonic anhydrase 2	Ki	=	37.0	nM	7.43	Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ...	21515057
Carbonic anhydrase 2	Ki	=	37.0	nM	7.43	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by...	22705188
Carbonic anhydrase 5B, mitochondrial	Ki	=	340.0	nM	6.47	Inhibition of human CA5B by stopped-flow CO2 hydrase assay	24012377
Carbonic anhydrase 5A, mitochondrial	Ki	=	451.0	nM	6.35	Inhibition of human CA5A by stopped-flow CO2 hydrase assay	24012377
Carbonic anhydrase 1	Ki	=	1098.0	nM	5.96	Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ...	21515057
Carbonic anhydrase 1	Ki	=	1098.0	nM	5.96	Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by...	22705188

Literature References

PubMed	DOI	Target Context	# Activities
22705188	10.1016/j.bmc.2012.05.037	Unchecked	4
21515057	10.1016/j.bmc.2011.04.005	Carbonic anhydrase 1	1
21515057	10.1016/j.bmc.2011.04.005	Carbonic anhydrase 2	1
21515057	10.1016/j.bmc.2011.04.005	Carbonic anhydrase 9	1
21515057	10.1016/j.bmc.2011.04.005	Carbonic anhydrase 12	1
21515057	10.1016/j.bmc.2011.04.005	Carbonic anhydrase 14	1
22705188	10.1016/j.bmc.2012.05.037	Carbonic anhydrase 12	1
22705188	10.1016/j.bmc.2012.05.037	Carbonic anhydrase 9	1
22705188	10.1016/j.bmc.2012.05.037	Carbonic anhydrase 2	1
22705188	10.1016/j.bmc.2012.05.037	Carbonic anhydrase 1	1
24012377	10.1016/j.bmc.2013.08.011	Carbonic anhydrase 12	1
24012377	10.1016/j.bmc.2013.08.011	Carbonic anhydrase 9	1
24012377	10.1016/j.bmc.2013.08.011	Carbonic anhydrase 5B, mitochondrial	1
24012377	10.1016/j.bmc.2013.08.011	Carbonic anhydrase 5A, mitochondrial	1

Data from ChEMBL 36 via Core Engine