Compound Detail

CHEMBL567896

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COC(=O)c1cc2cc(CO)ccc2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567896
Phase	Preclinical
Structure Type	MOL
InChI Key	BVABSSGMJLREHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

234.2

MW (Da)

1.07

ALogP

HBA

HBD

76.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 14 CHEMBL3510	Ki	7.38	7.38	42.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.5	5.5	3200.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.25	5.25	5600.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	5.13	5.13	7400.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.13	5.13	7400.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.13	5.13	7400.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.06	5.06	8700.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	4.81	4.81	15600.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.64	4.64	22700.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.31	4.31	48600.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	4.31	4.31	48600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 14	Ki	=	42.0	nM	7.38	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	3200.0	nM	5.5	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	5600.0	nM	5.25	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 13	Ki	=	7400.0	nM	5.13	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	7400.0	nM	5.13	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	7400.0	nM	5.13	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	8700.0	nM	5.06	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	15600.0	nM	4.81	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	22700.0	nM	4.64	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5A, mitochondrial	Ki	=	48600.0	nM	4.31	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	48600.0	nM	4.31	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

Data from ChEMBL 36 via Core Engine