Compound Detail

CHEMBL12567

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COc1ccc2c(C(=O)O)cc(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL12567
Phase	Preclinical
Structure Type	MOL
InChI Key	IHHLDCASADSHEG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

220.2

MW (Da)

1.50

ALogP

HBA

HBD

76.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H8O5
MW	220.18
Aromatic Rings	2
Heavy Atoms	16

Activity Summary

Ki 12 meas. best 7.35

IC50 1 meas. best 4.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL2186	Ki	7.35	7.35	45.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.48	5.48	3300.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.43	5.43	3720.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.39	5.39	4100.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.15	5.15	7100.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.12	5.12	7600.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.06	5.06	8800.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.02	5.02	9500.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	4.96	4.96	11000.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.57	4.57	26800.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	4.56	4.56	27400.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	4.52	4.52	30100.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.3	4.3	49500.0	1

Activity Data Samples

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 5A, mitochondrial	Ki	=	3300.0	nM	5.48	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	3720.0	nM	5.43	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	4100.0	nM	5.39	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	7100.0	nM	5.15	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	7600.0	nM	5.12	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 14	Ki	=	8800.0	nM	5.06	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	9500.0	nM	5.02	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Aldo-keto reductase family 1 member B1	IC50	=	11000.0	nM	4.96	Compound was tested for inhibitory concentration against rat lens aldose reducta...	3086557
Carbonic anhydrase 4	Ki	=	26800.0	nM	4.57	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	27400.0	nM	4.56	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	30100.0	nM	4.52	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	49500.0	nM	4.3	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821

Literature References

PubMed	DOI	Target Context	# Activities
3086557	10.1021/jm00156a031	Aldo-keto reductase family 1 member B1	1
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 9	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

Data from ChEMBL 36 via Core Engine