Compound Detail

CHEMBL577123

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Cc1ccc2oc(=O)c(C(=O)O)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL577123
Phase	Preclinical
Structure Type	MOL
InChI Key	FJICLQQBBFWGMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

204.2

MW (Da)

1.80

ALogP

HBA

HBD

67.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H8O4
MW	204.18
Aromatic Rings	2
Heavy Atoms	15
NP-Likeness	-0.35

Activity Summary

Ki 12 meas. best 7.5

IC50 1 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	7.72	7.72	19.1	1
Carbonic anhydrase 7 CHEMBL2326	Ki	7.5	7.5	32.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.32	7.32	48.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.77	5.77	1700.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.17	5.17	6800.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	5.16	5.16	6900.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.11	5.11	7700.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.1	5.1	8000.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.09	5.09	8200.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.07	5.07	8600.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.07	5.07	8500.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.04	5.04	9100.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	4.26	4.26	54700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	19.05	nM	7.72	Inhibition of MAO-B (unknown origin)	23517722
Carbonic anhydrase 7	Ki	=	32.0	nM	7.5	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	48.0	nM	7.32	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5A, mitochondrial	Ki	=	1700.0	nM	5.77	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	6800.0	nM	5.17	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 13	Ki	=	6900.0	nM	5.16	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	7700.0	nM	5.11	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	8000.0	nM	5.1	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	8200.0	nM	5.09	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 14	Ki	=	8600.0	nM	5.07	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	8500.0	nM	5.07	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	9100.0	nM	5.04	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	54700.0	nM	4.26	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821

Literature References

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 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
23517722	10.1016/j.bmc.2013.02.017	Unchecked	1
23517722	10.1016/j.bmc.2013.02.017	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine