Compound Detail

CHEMBL328910

2,4-DIHYDROXYBENZOIC ACID

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O=C(O)c1ccc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL328910
Name	2,4-DIHYDROXYBENZOIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	UIAFKZKHHVMJGS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

154.1

MW (Da)

0.80

ALogP

HBA

HBD

77.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 6 meas. best 5.31

IC50 5 meas.

EC50 4 meas. best 4.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	5.31	5.31	4900.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.28	5.28	5200.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.12	5.12	7500.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	4.78	4.76	16600.0	4
Carbonic anhydrase 9 CHEMBL3594	Ki	4.17	4.17	68000.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	4.16	4.16	70000.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	4.14	4.14	72000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	4900.0	nM	5.31	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 1	Ki	=	5200.0	nM	5.28	Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 12	Ki	=	7500.0	nM	5.12	Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat...	22668600
Trypanosoma brucei brucei	EC50	=	16600.0	nM	4.78	Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ...	29544150
Trypanosoma brucei brucei	EC50	=	17100.0	nM	4.77	Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr...	28112515
Trypanosoma brucei brucei	EC50	=	17100.0	nM	4.77	Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr...	29544150
Trypanosoma brucei brucei	EC50	=	19000.0	nM	4.72	Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp...	28112515
Carbonic anhydrase 9	Ki	=	68000.0	nM	4.17	Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 14	Ki	=	70000.0	nM	4.16	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat...	22668600
Carbonic anhydrase 7	Ki	=	72000.0	nM	4.14	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati...	22668600

PubMed	DOI	Target Context	# Activities
3127544	10.1021/np50054a008	NON-PROTEIN TARGET	6
29544150	10.1016/j.ejmech.2018.02.075	Trypanosoma brucei brucei	5
13215	10.1021/jm00211a010	No relevant target	4
28112515	10.1021/acs.jmedchem.6b01740	Trypanosoma brucei brucei	4
17258462	10.1016/j.bmc.2006.12.038	Unchecked	2
21189019	10.1021/jm101266s	Stromelysin-1	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 9	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 12	1
-	10.1007/s00044-010-9461-8	Unchecked	1
23113717	10.1021/np300576w	Unchecked	1
21189019	10.1021/jm101266s	Tyrosinase	1
21189019	10.1021/jm101266s	Lethal factor	1
21189019	10.1021/jm101266s	72 kDa type IV collagenase	1
12801233	10.1021/jm0204284	ADMET	1
29544150	10.1016/j.ejmech.2018.02.075	Trypanosoma brucei	1
21189019	10.1021/jm101266s	Nitric oxide synthase, inducible	1
21189019	10.1021/jm101266s	Interstitial collagenase	1
21189019	10.1021/jm101266s	Polyunsaturated fatty acid 5-lipoxygenase	1
21189019	10.1021/jm101266s	Matrix metalloproteinase-9	1
18314336	10.1016/j.bmc.2008.02.041	Unchecked	1

Data from ChEMBL 36 via Core Engine