Compound Detail

CHEMBL567544

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O=c1ccc2ccc(CCc3ccccc3)cc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567544
Phase	Preclinical
Structure Type	MOL
InChI Key	FQWWPSNGCTYUHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

250.3

MW (Da)

3.58

ALogP

HBA

HBD

30.2

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	C17H14O2
MW	250.30
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	0.34

Activity Summary

Ki 12 meas. best 5.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.8	5.8	1600.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.24	5.24	5800.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.22	5.22	6000.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	5.14	5.14	7300.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.12	5.12	7500.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.08	5.08	8400.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.05	5.05	9000.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.02	5.02	9600.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.5	4.5	31400.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.43	4.43	37400.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.4	4.4	40200.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	4.35	4.35	44500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 5A, mitochondrial	Ki	=	1600.0	nM	5.8	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	5800.0	nM	5.24	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	6000.0	nM	5.22	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 13	Ki	=	7300.0	nM	5.14	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	7500.0	nM	5.12	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 14	Ki	=	8400.0	nM	5.08	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	9000.0	nM	5.05	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	9600.0	nM	5.02	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	31400.0	nM	4.5	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	37400.0	nM	4.43	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	40200.0	nM	4.4	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	44500.0	nM	4.35	Inhibition of human carbonic anhydrase 7 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

Data from ChEMBL 36 via Core Engine