Compound Detail

CHEMBL568348

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc2cc(C(=O)O)c(=O)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568348
Phase	Preclinical
Structure Type	MOL
InChI Key	SFAPWVZFUHJZIC-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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C11H8O5
MW	220.18
Aromatic Rings	2
Heavy Atoms	16
NP-Likeness	-0.09

Activity Summary

Ki 13 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 14 CHEMBL3510	Ki	7.32	7.32	48.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.18	7.18	66.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.33	5.33	4700.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.27	5.27	5400.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.25	5.25	5600.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.19	5.19	6400.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	5.18	5.18	6600.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.75	4.75	17700.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.5	4.5	31700.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	4.5	4.5	31700.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	4.49	4.49	32400.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	4.35	4.35	44500.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.21	4.21	62200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 14	Ki	=	48.0	nM	7.32	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	66.0	nM	7.18	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5A, mitochondrial	Ki	=	4700.0	nM	5.33	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	5400.0	nM	5.27	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	5600.0	nM	5.25	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	6400.0	nM	5.19	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 13	Ki	=	6600.0	nM	5.18	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	17700.0	nM	4.75	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	31700.0	nM	4.5	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	31700.0	nM	4.5	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	32400.0	nM	4.49	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	44500.0	nM	4.35	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	62200.0	nM	4.21	Inhibition of human carbonic anhydrase 2 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 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