Compound Detail

CHEMBL253691

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Oc1ccc(Cc2ccc(O)c(O)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253691
Phase	Preclinical
Structure Type	MOL
InChI Key	GGOBECRWBXYXEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

232.2

MW (Da)

2.10

ALogP

HBA

HBD

80.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 4 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	5.25	5.25	5636.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.12	5.12	7640.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	4.86	4.86	13692.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.74	4.74	18356.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	5636.0	nM	5.25	Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk pl...	22687439
Carbonic anhydrase 4	Ki	=	7640.0	nM	5.12	Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk pl...	22687439
Carbonic anhydrase 6	Ki	=	13692.0	nM	4.86	Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk pl...	22687439
Carbonic anhydrase 1	Ki	=	18356.0	nM	4.74	Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lin...	22687439

PubMed	DOI	Target Context	# Activities
22444684	10.1016/j.bmcl.2012.02.074	Tyrosine-protein phosphatase non-receptor type 1	3
18053715	10.1016/j.bmcl.2007.11.003	Staphylococcus aureus	1
18053715	10.1016/j.bmcl.2007.11.003	Bacillus subtilis	1
18053715	10.1016/j.bmcl.2007.11.003	Micrococcus luteus	1
18053715	10.1016/j.bmcl.2007.11.003	Proteus vulgaris	1
18053715	10.1016/j.bmcl.2007.11.003	Salmonella typhimurium	1
18053715	10.1016/j.bmcl.2007.11.003	Escherichia coli	1
18053715	10.1016/j.bmcl.2007.11.003	Candida albicans	1
18053715	10.1016/j.bmcl.2007.11.003	Aspergillus fumigatus	1
18053715	10.1016/j.bmcl.2007.11.003	Trichophyton rubrum	1
18053715	10.1016/j.bmcl.2007.11.003	Trichophyton benhamiae	1
22687439	10.1016/j.ejmech.2012.05.025	Carbonic anhydrase 6	1
22687439	10.1016/j.ejmech.2012.05.025	Carbonic anhydrase 4	1
22687439	10.1016/j.ejmech.2012.05.025	Carbonic anhydrase 2	1
22687439	10.1016/j.ejmech.2012.05.025	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine