Compound Detail

CHEMBL571738

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O=c1ccc2cc(CO)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL571738
Phase	Preclinical
Structure Type	MOL
InChI Key	BPTGMUVORRVIEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

176.2

MW (Da)

1.29

ALogP

HBA

HBD

50.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H8O3
MW	176.17
Aromatic Rings	2
Heavy Atoms	13
NP-Likeness	0.64

Activity Summary

Ki 13 meas. best 7.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL2186	Ki	7.33	7.33	47.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.33	5.33	4700.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.21	5.21	6200.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.13	5.13	7400.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.11	5.11	7700.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.08	5.08	8400.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.03	5.03	9300.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.02	5.02	9500.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.01	5.01	9700.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	4.77	4.77	17100.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.72	4.72	19200.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.12	4.12	76400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 13	Ki	=	47.0	nM	7.33	Inhibition of mouse carbonic anhydrase 13 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 14	Ki	=	6200.0	nM	5.21	Inhibition of human carbonic anhydrase 14 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 4	Ki	=	7700.0	nM	5.11	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	8400.0	nM	5.08	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	9300.0	nM	5.03	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	9500.0	nM	5.02	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	9700.0	nM	5.01	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	17100.0	nM	4.77	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	19200.0	nM	4.72	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	76400.0	nM	4.12	Inhibition of human carbonic anhydrase 3 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