Compound Detail

CHEMBL325841

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O=c1cc(-c2ccccc2)c2ccc(O)cc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325841
Phase	Preclinical
Structure Type	MOL
InChI Key	IVJMJRRORVMRJJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.2

MW (Da)

3.17

ALogP

HBA

HBD

50.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 6.3

EC50 3 meas. best 5.67

Ki 2 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Ki	7.33	7.33	47.2	1
Carbonic anhydrase 12 CHEMBL3242	Ki	7.04	7.04	90.8	1
Monoamine oxidase CHEMBL2095205	IC50	6.3	6.3	500.0	1
17-beta-hydroxysteroid dehydrogenase type 3 CHEMBL4234	IC50	6.0	6.0	1000.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	EC50	5.67	5.67	2117.0	1
Aldo-keto reductase family 1 member B1 CHEMBL1900	IC50	5.62	5.62	2400.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.45	5.45	3529.0	1
Unchecked CHEMBL612545	IC50	4.43	4.43	36700.0	1
Sorbitol dehydrogenase CHEMBL2275	IC50	4.15	4.15	70700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	47.2	nM	7.33	Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ...	29197732
Carbonic anhydrase 12	Ki	=	90.8	nM	7.04	Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing...	29197732
Monoamine oxidase	IC50	=	500.0	nM	6.3	Inhibition of hamster liver mitochondrial monoamine oxidase MAO	11563931
17-beta-hydroxysteroid dehydrogenase type 3	IC50	=	1000.0	nM	6.0	Inhibition of human 17beta-HSD3 expressed in HeLa cells	19954971
Aldehyde dehydrogenase, mitochondrial	IC50	=	1500.0	nM	5.82	Inhibition of hamster liver aldehyde dehydrogenase ALDH-2	11563931
Unchecked	EC50	=	2117.0	nM	5.67	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Aldo-keto reductase family 1 member B1	IC50	=	2400.0	nM	5.62	Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis	20805028
ATP-dependent molecular chaperone HSP82	EC50	=	3529.0	nM	5.45	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	36700.0	nM	4.43	Inhibition kidney aldose reductase 2 by spectrophotometric analysis	20805028
Sorbitol dehydrogenase	IC50	=	70700.0	nM	4.15	Inhibition sorbitol dehydrogenase by spectrophotometric analysis	20805028

PubMed	DOI	Target Context	# Activities
29042224	10.1016/j.bmc.2017.09.021	Danio rerio	85
29042224	10.1016/j.bmc.2017.09.021	Tyrosinase	18
29042224	10.1016/j.bmc.2017.09.021	Melanocyte	12
21680063	10.1016/j.ejmech.2011.05.052	J774	9
30844608	10.1016/j.ejmech.2019.02.048	ADMET	3
30844608	10.1016/j.ejmech.2019.02.048	Hepatovirus A	3
20805028	10.1016/j.bmcl.2010.08.038	Unchecked	3
29042224	10.1016/j.bmc.2017.09.021	Neutrophil	3
23685572	10.1016/j.ejmech.2013.03.051	Amyloid-beta precursor protein	1
29197732	10.1016/j.ejmech.2017.11.061	Carbonic anhydrase 12	1
29197732	10.1016/j.ejmech.2017.11.061	Carbonic anhydrase 9	1
29197732	10.1016/j.ejmech.2017.11.061	Carbonic anhydrase 2	1
29197732	10.1016/j.ejmech.2017.11.061	Carbonic anhydrase 1	1
11563931	10.1021/jm0101390	Aldehyde dehydrogenase, mitochondrial	1
23685572	10.1016/j.ejmech.2013.03.051	Acetylcholinesterase	1
23685572	10.1016/j.ejmech.2013.03.051	Unchecked	1
23685572	10.1016/j.ejmech.2013.03.051	Cholinesterase	1
20805028	10.1016/j.bmcl.2010.08.038	Sorbitol dehydrogenase	1
20805028	10.1016/j.bmcl.2010.08.038	Aldo-keto reductase family 1 member B1	1
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 3	1

Data from ChEMBL 36 via Core Engine