Compound Detail

CHEMBL571514

7-BUTOXYCOUMARIN

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CCCCOc1ccc2ccc(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL571514
Name	7-BUTOXYCOUMARIN
Phase	Preclinical
Structure Type	MOL
InChI Key	BDOGTORASJEUBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

218.2

MW (Da)

2.97

ALogP

HBA

HBD

39.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 12 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 7 CHEMBL2326	Ki	5.39	5.39	4100.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.31	5.31	4900.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	5.21	5.21	6100.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.14	5.14	7300.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.14	5.14	7300.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.11	5.11	7860.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.07	5.07	8600.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.06	5.06	8700.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	4.89	4.89	13000.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.43	4.43	37000.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.41	4.41	38600.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.21	4.21	61200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 7	Ki	=	4100.0	nM	5.39	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	4900.0	nM	5.31	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 13	Ki	=	6100.0	nM	5.21	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	7300.0	nM	5.14	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	7300.0	nM	5.14	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	7860.0	nM	5.11	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	8600.0	nM	5.07	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 14	Ki	=	8700.0	nM	5.06	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	13000.0	nM	4.89	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	37000.0	nM	4.43	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	38600.0	nM	4.41	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	61200.0	nM	4.21	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821

PubMed	DOI	Target Context	# Activities
-	10.1016/j.ibiod.2012.07.016	Coptotermes formosanus	2
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
34375787	10.1016/j.ejmech.2021.113739	Unchecked	1

Data from ChEMBL 36 via Core Engine