Compound Detail

CHEMBL4163139

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COc1cccc(C)c1NC(=O)Nc1ccc2c(c1)B(O)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163139
Phase	Preclinical
Structure Type	MOL
InChI Key	PVQTZWLKDDZVGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.1

MW (Da)

First in Class Prodrug

Molecular Formula	C16H17BN2O4
MW	312.13

Ki 5 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase CHEMBL6185	Ki	7.11	7.11	78.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.05	7.05	89.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.01	7.01	98.0	1
Carbonic anhydrase 2 CHEMBL1697676	Ki	6.61	6.61	248.0	1
Unchecked CHEMBL612545	Ki	4.15	4.15	71221.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase	Ki	=	78.0	nM	7.11	Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by ...	29152053
Carbonic anhydrase 2	Ki	=	89.0	nM	7.05	Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing ...	29152053
Carbonic anhydrase 1	Ki	=	98.0	nM	7.01	Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing ...	29152053
Carbonic anhydrase 2	Ki	=	248.0	nM	6.61	Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testin...	29152053
Unchecked	Ki	=	71221.0	nM	4.15	Inhibition of Malassezia globosa beta-carbonic anhydrase incubated for 15 mins p...	29152053

PubMed	DOI	Target Context	# Activities
29152053	10.1021/acsmedchemlett.7b00369	Carbonic anhydrase 2	2
29152053	10.1021/acsmedchemlett.7b00369	Unchecked	1
29152053	10.1021/acsmedchemlett.7b00369	Carbonic anhydrase	1
29152053	10.1021/acsmedchemlett.7b00369	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine