Compound Detail

CHEMBL118903

VERATRIC ACID

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COc1ccc(C(=O)O)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL118903
Name	VERATRIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	DAUAQNGYDSHRET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

182.2

MW (Da)

1.40

ALogP

HBA

HBD

55.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 8 meas. best 6.13

IC50 1 meas. best 4.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 14 CHEMBL3510	Ki	6.13	6.13	740.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.21	5.21	6180.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.19	5.19	6480.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.17	5.17	6830.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.17	5.17	6700.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.15	5.15	7150.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.08	5.08	8250.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	4.61	4.61	24420.0	1
Thiopurine S-methyltransferase CHEMBL2500	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 14	Ki	=	740.0	nM	6.13	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat...	22668600
Carbonic anhydrase 2	Ki	=	6180.0	nM	5.21	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati...	21282059
Carbonic anhydrase 4	Ki	=	6480.0	nM	5.19	Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk pl...	22687439
Carbonic anhydrase 1	Ki	=	6830.0	nM	5.17	Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati...	21282059
Carbonic anhydrase 12	Ki	=	6700.0	nM	5.17	Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat...	21282059
Carbonic anhydrase 7	Ki	=	7150.0	nM	5.15	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 9	Ki	=	8250.0	nM	5.08	Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati...	21282059
Carbonic anhydrase 6	Ki	=	24420.0	nM	4.61	Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk pl...	22687439
Thiopurine S-methyltransferase	IC50	=	100000.0	nM	4.0	Inhibition of purified human kidney thiopurine methyltransferase (TPMT)	3950915

PubMed	DOI	Target Context	# Activities
21780738	10.1021/jf201611b	Heterodera zeae	35
3127544	10.1021/np50054a008	NON-PROTEIN TARGET	2
24268551	10.1016/j.bmcl.2013.10.066	Tyrosinase	2
18597896	10.1016/j.ejmech.2008.05.008	Aspergillus niger	2
18597896	10.1016/j.ejmech.2008.05.008	Candida albicans	2
18597896	10.1016/j.ejmech.2008.05.008	Escherichia coli	2
18597896	10.1016/j.ejmech.2008.05.008	Bacillus subtilis	2
18597896	10.1016/j.ejmech.2008.05.008	Staphylococcus aureus	2
21282059	10.1016/j.bmc.2011.01.016	Carbonic anhydrase 1	1
21282059	10.1016/j.bmc.2011.01.016	Carbonic anhydrase 2	1
21282059	10.1016/j.bmc.2011.01.016	Carbonic anhydrase 9	1
21282059	10.1016/j.bmc.2011.01.016	Carbonic anhydrase 12	1
22687439	10.1016/j.ejmech.2012.05.025	Carbonic anhydrase 4	1
22687439	10.1016/j.ejmech.2012.05.025	Carbonic anhydrase 6	1
17927202	10.1021/jf070014p	Hylobius abietis	1
14611153	10.1021/jf030388s	Polyphenol oxidase	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 14	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 7	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
24268551	10.1016/j.bmcl.2013.10.066	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine