Compound Detail

CHEMBL222021

PROTOCATECHUALDEHYDE

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O=Cc1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222021
Name	PROTOCATECHUALDEHYDE
Phase	Preclinical
Structure Type	MOL
InChI Key	IBGBGRVKPALMCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

138.1

MW (Da)

0.91

ALogP

HBA

HBD

57.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 16 meas. best 5.51

EC50 1 meas. best 5.18

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.51	5.51	3100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.43	5.11	3700.0	3
Radical scavenging activity CHEMBL613712	IC50	5.27	5.27	5400.0	1
No relevant target CHEMBL2362975	EC50	5.18	5.18	6570.0	1
Unchecked CHEMBL612545	IC50	4.82	4.7	15000.0	4
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.71	4.71	19700.0	1
No relevant target CHEMBL2362975	IC50	4.53	4.53	29400.0	1
DLD-1 CHEMBL614285	IC50	4.16	4.16	70000.0	1

Parameter	Value	Units	Species
Ka	1.88	10'2/M/s	Middle East respiratory syndrome-related coronavirus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	3100.0	nM	5.51	Cytotoxicity against human A549 cells after 4 days by MTT assay	24359303
NON-PROTEIN TARGET	IC50	=	3700.0	nM	5.43	Cytotoxicity against human Bel7402 cells after 4 days by MTT assay	24359303
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	ABTS radical scavenging activity	16908141
Radical scavenging activity	IC50	=	5400.0	nM	5.27	Antioxidant activity assessed as DPPH free radical scavenging activity after 60 ...	24803365
No relevant target	EC50	=	6570.0	nM	5.18	Antioxidant activity assessed as DPPH free radical scavenging activity incubated...	25752525
Unchecked	IC50	=	15000.0	nM	4.82	Inhibition of M-CSF/RANKL-induced osteoclast differentiation in C57BL/6 mouse bo...	31257875
Unchecked	IC50	=	17000.0	nM	4.77	Inhibition of theophylline-stimulated melanogenesis in mouse B16-4A5 cells after...	20189399
Prostaglandin G/H synthase 2	IC50	=	19700.0	nM	4.71	Inhibition of COX-2 (unknown origin)	34479036
Unchecked	IC50	=	24600.0	nM	4.61	Inhibition of tyrosine kinase (unknown origin) by ELISA	24359303
Unchecked	IC50	=	25300.0	nM	4.6	Superoxide anion radical scavenging activity by xanthine/xanthine oxidase method	16908141
NON-PROTEIN TARGET	IC50	=	25300.0	nM	4.6	Antioxidant activity assessed as superoxide anion radical scavenging activity	17907781
No relevant target	IC50	=	29400.0	nM	4.53	DPPH radical scavenging activity	16908141
DLD-1	IC50	=	70000.0	nM	4.16	Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay	15387639

PubMed	DOI	Target Context	# Activities
26986086	10.1016/j.ejmech.2016.03.008	Unchecked	11
20189399	10.1016/j.bmc.2010.01.046	Tyrosinase	6
20189399	10.1016/j.bmc.2010.01.046	Unchecked	5
30940566	10.1016/j.bmc.2019.03.050	Replicase polyprotein 1ab	4
20189399	10.1016/j.bmc.2010.01.046	ADMET	4
25752525	10.1016/j.ejmech.2015.02.037	No relevant target	3
24549242	10.1016/j.ejmech.2014.01.046	Hepatitis B virus	3
23379671	10.1021/jf305164m	Collagen	3
24803365	10.1016/j.bmcl.2014.04.026	NON-PROTEIN TARGET	2
31257875	10.1021/acs.jmedchem.9b00270	MC3T3-E1	2
23379671	10.1021/jf305164m	Meloidogyne incognita	2
17258462	10.1016/j.bmc.2006.12.038	Unchecked	2
19646881	10.1016/j.bmc.2009.07.016	NON-PROTEIN TARGET	1
34479036	10.1016/j.ejmech.2021.113804	Prostaglandin G/H synthase 2	1
17907781	10.1021/np070104o	NON-PROTEIN TARGET	1
24359303	10.1021/np400552w	Unchecked	1
17907781	10.1021/np070104o	Radical scavenging activity	1
24359303	10.1021/np400552w	A549	1
16908141	10.1016/j.bmcl.2006.08.016	No relevant target	1
16908141	10.1016/j.bmcl.2006.08.016	Unchecked	1

Data from ChEMBL 36 via Core Engine