Compound Detail

CHEMBL568385

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CCOC(=O)c1cc2ccc(OC)cc2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568385
Phase	Preclinical
Structure Type	MOL
InChI Key	FWFVXBZXJKTVGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.2

MW (Da)

1.98

ALogP

HBA

HBD

65.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.35

IC50 1 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL2186	Ki	7.35	7.35	45.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.21	5.21	6100.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.18	5.18	6600.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.18	5.18	6600.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.14	5.14	7200.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.06	5.06	8800.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.03	5.03	9400.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.01	5.01	9700.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.63	4.63	23460.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.6	4.6	24900.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.14	4.14	71700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 13	Ki	=	45.0	nM	7.35	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 14	Ki	=	6100.0	nM	5.21	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	6600.0	nM	5.18	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	6600.0	nM	5.18	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	7200.0	nM	5.14	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	8800.0	nM	5.06	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	9400.0	nM	5.03	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	9700.0	nM	5.01	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Amine oxidase [flavin-containing] B	IC50	=	23460.0	nM	4.63	Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5...	21872365
Carbonic anhydrase 2	Ki	=	24900.0	nM	4.6	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	71700.0	nM	4.14	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821

PubMed	DOI	Target Context	# Activities
19911821	10.1021/jm901287j	Carbonic anhydrase 12	1
19911821	10.1021/jm901287j	Carbonic anhydrase 13	1
19911821	10.1021/jm901287j	Carbonic anhydrase 14	1
19911821	10.1021/jm901287j	Carbonic anhydrase 15	1
19911821	10.1021/jm901287j	Carbonic anhydrase 7	1
19911821	10.1021/jm901287j	Carbonic anhydrase 6	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5B, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5A, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 4	1
19911821	10.1021/jm901287j	Carbonic anhydrase 3	1
19911821	10.1021/jm901287j	Carbonic anhydrase 2	1
19911821	10.1021/jm901287j	Carbonic anhydrase 1	1
19911821	10.1021/jm901287j	Carbonic anhydrase 9	1
21872365	10.1016/j.ejmech.2011.07.017	Amine oxidase [flavin-containing] B	1
21872365	10.1016/j.ejmech.2011.07.017	Amine oxidase [flavin-containing] A	1
21872365	10.1016/j.ejmech.2011.07.017	Unchecked	1

Data from ChEMBL 36 via Core Engine