Compound Detail

CHEMBL5203184

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NS(=O)(=O)c1ccc(NNCCC(=O)c2ccc3ccccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5203184
Phase	Preclinical
Structure Type	MOL
InChI Key	PUKIVUCMTLVWPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

2.68

ALogP

HBA

HBD

101.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.12	8.12	7.5	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.31	7.31	49.3	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.3	7.3	50.2	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.18	7.18	66.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	7.5	nM	8.12	Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incuba...	35551035
Carbonic anhydrase 1	Ki	=	49.3	nM	7.31	Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubat...	35551035
Carbonic anhydrase 2	Ki	=	50.2	nM	7.3	Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubat...	35551035
Carbonic anhydrase 9	Ki	=	66.7	nM	7.18	Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubat...	35551035

PubMed	DOI	Target Context	# Activities
35551035	10.1016/j.ejmech.2022.114412	Carbonic anhydrase 1	1
35551035	10.1016/j.ejmech.2022.114412	Carbonic anhydrase 2	1
35551035	10.1016/j.ejmech.2022.114412	Carbonic anhydrase 9	1
35551035	10.1016/j.ejmech.2022.114412	Carbonic anhydrase 12	1

Data from ChEMBL 36 via Core Engine