Compound Detail

CHEMBL1938472

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Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1938472
Phase	Preclinical
Structure Type	MOL
InChI Key	UQYNRUGJGAGAFC-QVMZXLCESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.4

MW (Da)

-2.90

ALogP

HBA

HBD

208.7

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	7.0	7.0	101.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.23	6.23	590.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.09	6.09	820.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.06	6.06	880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	101.0	nM	7.0	Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration a...	22077347
Carbonic anhydrase 2	Ki	=	590.0	nM	6.23	Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hy...	22077347
Carbonic anhydrase 9	Ki	=	820.0	nM	6.09	Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration as...	22077347
Carbonic anhydrase 1	Ki	=	880.0	nM	6.06	Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hy...	22077347

PubMed	DOI	Target Context	# Activities
22077347	10.1021/jm200983e	Carbonic anhydrase 1	1
22077347	10.1021/jm200983e	Carbonic anhydrase 2	1
22077347	10.1021/jm200983e	Carbonic anhydrase 9	1
22077347	10.1021/jm200983e	Carbonic anhydrase 12	1

Data from ChEMBL 36 via Core Engine