Compound Detail

CHEMBL568516

7-PROPOXYCOUMARIN

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CCCOc1ccc2ccc(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568516
Name	7-PROPOXYCOUMARIN
Phase	Preclinical
Structure Type	MOL
InChI Key	FCCCOTWGEKNZMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

204.2

MW (Da)

2.58

ALogP

HBA

HBD

39.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 11 meas. best 5.18

EC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL2186	Ki	5.18	5.18	6600.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.15	5.15	7100.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.13	5.13	7400.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.13	5.13	7400.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.12	5.12	7600.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.09	5.09	8100.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.07	5.07	8600.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.07	5.07	8600.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.64	4.64	23100.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.54	4.54	29000.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	4.26	4.26	54500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 13	Ki	=	6600.0	nM	5.18	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	7100.0	nM	5.15	Inhibition of human carbonic anhydrase 7 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 6	Ki	=	7400.0	nM	5.13	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	7600.0	nM	5.12	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	8100.0	nM	5.09	Inhibition of human carbonic anhydrase 9 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 5B, mitochondrial	Ki	=	8600.0	nM	5.07	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	23100.0	nM	4.64	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	29000.0	nM	4.54	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5A, mitochondrial	Ki	=	54500.0	nM	4.26	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821

PubMed	DOI	Target Context	# Activities
28525281	10.1021/acs.jnatprod.7b00173	Aryl hydrocarbon receptor	2
24681028	10.1016/j.ejmech.2014.03.029	NON-PROTEIN TARGET	2
-	10.1016/j.ibiod.2012.07.016	Coptotermes formosanus	2
19911821	10.1021/jm901287j	Carbonic anhydrase 5A, mitochondrial	1
34375787	10.1016/j.ejmech.2021.113739	Unchecked	1
19911821	10.1021/jm901287j	Carbonic anhydrase 1	1
19911821	10.1021/jm901287j	Carbonic anhydrase 2	1
19911821	10.1021/jm901287j	Carbonic anhydrase 3	1
19911821	10.1021/jm901287j	Carbonic anhydrase 4	1
19911821	10.1021/jm901287j	Carbonic anhydrase 12	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5B, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 6	1
19911821	10.1021/jm901287j	Carbonic anhydrase 7	1
19911821	10.1021/jm901287j	Carbonic anhydrase 9	1
19911821	10.1021/jm901287j	Carbonic anhydrase 15	1
19911821	10.1021/jm901287j	Carbonic anhydrase 14	1
19911821	10.1021/jm901287j	Carbonic anhydrase 13	1

Data from ChEMBL 36 via Core Engine