Compound Detail

CHEMBL1788205

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NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1788205
Phase	Preclinical
Structure Type	MOL
InChI Key	MAZCFXDIYXGRAD-RXMQYKEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

283.4

MW (Da)

-0.39

ALogP

HBA

HBD

114.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.38

Ki 2 meas. best 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	IC50	8.38	8.07	4.2	3
Carbonic anhydrase 2 CHEMBL205	Ki	7.81	7.805	15.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	IC50	=	4.2	nM	8.38	50% inhibitory concentration against human carbonic anhydrase II (HCA II) after ...	2585439
Carbonic anhydrase 2	IC50	=	6.7	nM	8.17	50% inhibitory concentration against human carbonic anhydrase II (HCA II) after ...	2585439
Carbonic anhydrase 2	Ki	=	15.4	nM	7.81	In vitro binding to human erythrocyte carbonic anhydrase was determined by fluor...	3560154
Carbonic anhydrase 2	Ki	=	16.0	nM	7.8	The equilibrium dissociation constant of the inhibitor-enzyme complex of human c...	2585439
Carbonic anhydrase 2	IC50	=	22.0	nM	7.66	In vitro inhibition against purified human erythrocyte carbonic anhydrase II was...	3560154

PubMed	DOI	Target Context	# Activities
3560154	10.1021/jm00387a002	No relevant target	3
2585439	10.1021/jm00132a003	Carbonic anhydrase 2	3
3560154	10.1021/jm00387a002	Carbonic anhydrase 2	2

Data from ChEMBL 36 via Core Engine