Compound Detail

CHEMBL8260

BAICALEIN

🧪 Phase II

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🧪 Phase II

O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL8260
Name	BAICALEIN
Phase	Phase II
Structure Type	MOL
InChI Key	FXNFHKRTJBSTCS-UHFFFAOYSA-N

Known Names

Baicalein Noroxylin NSC-661431

Targets

162

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

270.2

MW (Da)

2.58

ALogP

HBA

HBD

90.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C15H10O5
MW	270.24
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	1.27

Indications

Influenza, Human

Activity Summary

IC50 123 meas. best 7.82

EC50 28 meas. best 5.92

Ki 6 meas. best 6.58

Kd 5 meas. best 5.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arachidonate 12-lipoxygenase CHEMBL2741	IC50	7.82	7.82	15.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.7	5.9567	20.0	24
Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL3289	IC50	6.58	6.58	260.0	1
Cytochrome P450 1B1 CHEMBL4878	Ki	6.58	6.58	260.0	1
Unchecked CHEMBL612545	IC50	6.3	4.8709	500.0	11
Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903	Ki	6.22	6.22	600.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	6.11	5.618	780.0	5
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687	IC50	6.07	6.07	860.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.92	5.92	1204.0	1
SARS-CoV-2 CHEMBL4303835	EC50	5.92	5.6167	1200.0	18
Cytochrome P450 1A1 CHEMBL2231	Ki	5.91	5.91	1220.0	1
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687	Ki	5.8	5.8	1600.0	1
Replicase polyprotein 1ab CHEMBL4523582	EC50	5.77	5.77	1690.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.57	4.9467	2720.0	3
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	5.55	5.53	2790.0	2
Lysine-specific demethylase 4E CHEMBL1293226	IC50	5.52	5.52	3000.0	2
Tyrosine-protein kinase Yes CHEMBL2073	IC50	5.48	5.48	3300.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	5.48	4.9167	3300.0	3
Trypsin CHEMBL2095204	IC50	5.43	5.43	3700.0	1
Replicase polyprotein 1ab CHEMBL4523582	Kd	5.39	5.026	4030.0	5
UDP-glucuronosyltransferase 1A1 CHEMBL1287617	IC50	5.36	5.26	4400.0	2
Lysine-specific demethylase 4E CHEMBL1293226	Ki	5.36	5.36	4330.0	1
SARS-CoV-2 CHEMBL4303835	IC50	5.29	5.29	5100.0	1
GABA-A receptor; anion channel CHEMBL2093872	Ki	5.25	5.25	5623.4	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.18	5.18	6530.0	1
Alpha-synuclein CHEMBL6152	IC50	5.09	5.09	8200.0	1
G protein-coupled receptor kinase 6 CHEMBL6144	IC50	5.06	5.06	8700.0	2
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.05	5.05	9000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.04	5.04	9200.0	1
Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903	IC50	5.04	5.04	9100.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.0	5.0	10000.0	1
Casein kinase 2 CHEMBL3988629	IC50	5.0	5.0	10000.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.0	5.0	10000.0	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	4.99	4.815	10300.0	2
Receptor-type tyrosine-protein phosphatase S CHEMBL2396508	IC50	4.99	4.99	10300.0	1
Lactoylglutathione lyase CHEMBL2424	IC50	4.96	4.96	11000.0	1
SW480 CHEMBL612544	IC50	4.94	4.8533	11550.0	3
DNA polymerase eta CHEMBL5542	IC50	4.93	4.93	11800.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	4.9	4.9	12500.0	1
A549 CHEMBL392	IC50	4.89	4.89	13000.0	1
RAW264.7 CHEMBL612557	IC50	4.89	4.705	13010.0	2
West Nile virus CHEMBL613730	IC50	4.84	4.84	14500.0	1
Progesterone receptor CHEMBL208	IC50	4.82	4.82	15000.0	1
No relevant target CHEMBL2362975	IC50	4.81	4.5333	15540.0	3
KOPN-8 CHEMBL4296456	EC50	4.8	4.8	16000.0	1
Chikungunya virus CHEMBL4296563	IC50	4.77	4.77	16900.0	2
dengue virus type 3 CHEMBL612717	IC50	4.76	4.76	17240.0	1
HT-29 CHEMBL384	IC50	4.74	4.74	18050.0	2
Glucocorticoid receptor CHEMBL2034	IC50	4.72	4.72	19000.0	1
Zika virus CHEMBL4296612	IC50	4.71	4.71	19600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2980.5	nM.min/ml	Rattus norvegicus
AUC	927.2	nM.min/ml	Rattus norvegicus
AUC	297.6	nM.min/ml	Rattus norvegicus
CL	333.05	mL.min-1.g-1	Homo sapiens
Cmax	13600.0	nM	Rattus norvegicus
F	-	%	Rattus norvegicus
F	2.2	%	Rattus norvegicus
F	13.1	%	Macaca mulatta
Fu	0.0093	-	Homo sapiens
T1/2	2.0	hr	Mus musculus
T1/2	0.6833	hr	Mus musculus
T1/2	0.06933	hr	Homo sapiens
Tmax	0.1667	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Arachidonate 12-lipoxygenase	IC50	=	15.0	nM	7.82	Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma	2016727
Replicase polyprotein 1ab	IC50	=	20.0	nM	7.7	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
Polyunsaturated fatty acid lipoxygenase ALOX15B	IC50	=	260.0	nM	6.58	Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes	2016727
Cytochrome P450 1B1	Ki	=	260.0	nM	6.58	Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-e...	21482471
Replicase polyprotein 1ab	IC50	=	340.0	nM	6.47	Inhibition of C-terminal His6-tagged full length SARS CoV-2 3CL protease express...	33186044
Replicase polyprotein 1ab	IC50	=	390.0	nM	6.41	Inhibition of N-terminal full length GST-tagged SARS-CoV-2 3CLpro expressed in E...	37244162
Replicase polyprotein 1ab	IC50	=	390.0	nM	6.41	Inhibition of C-terminal 6xHis-tagged recombinant SARS-CoV-2 3CL protease expres...	37437351
Unchecked	IC50	=	500.0	nM	6.3	Inhibition of trypsin by protease assay system	9214730
Polyunsaturated fatty acid lipoxygenase ALOX15	Ki	=	600.0	nM	6.22	Inhibition of human 15-lipoxygenase	21739938
Human immunodeficiency virus type 1 integrase	IC50	=	780.0	nM	6.11	Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' ...	24794743
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	860.0	nM	6.07	Inhibition of 12-hLO	17869117
Replicase polyprotein 1ab	IC50	=	900.0	nM	6.05	Inhibition of full length SARS-CoV-2 3CL protease expressed in Escherichia coli ...	37257024
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of SARS-CoV-2 (BetaCoV/Wuhan/WIV04/2019) MPro expressed in Escherichi...	33191083
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of SARS-CoV-2 MPro	33191083
Replicase polyprotein 1ab	IC50	=	939.72	nM	6.03	Inhibition of SARS-CoV-2 MPro	33191083
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of C-terminal GST-tagged full length SARS CoV-2 3CL protease expresse...	33186044
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre...	37659195
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of C-terminal GST-tagged full-length recombinant SARS-CoV-2 3CLpro ex...	37437351
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of SARS-CoV-2 3CLp using fluorogenic substrate by Shuanghuanglian-pre...	38048696
Replicase polyprotein 1ab	IC50	=	940.0	nM	6.03	Inhibition of GST-tagged SARS-CoV-2 main protease expressed in Escherichia coli ...	35688005

Literature References

PubMed	DOI	Target Context	# Activities
26154615	10.1021/acs.jnatprod.5b00173	ZR-75-1	43
-	10.1039/C5MD00163C	SW480	23
21195512	10.1016/j.ejmech.2010.11.038	Albumin	15
37437351	10.1016/j.ejmech.2023.115629	ADMET	14
34935393	10.1021/acs.jnatprod.1c01008	Unchecked	12
24793879	10.1016/j.ejmech.2014.04.054	Lipid bilayer	12
37320992	10.1016/j.bmc.2023.117362	Glyceraldehyde-3-phosphate dehydrogenase	12
22051066	10.1016/j.ejmech.2011.10.016	Unchecked	11
28818460	10.1016/j.bmc.2017.08.013	3T3-L1	11
34935393	10.1021/acs.jnatprod.1c01008	ADMET	10
31427220	10.1016/j.bmcl.2019.07.048	Nakaseomyces glabratus	9
28288320	10.1016/j.ejmech.2017.03.004	Rattus norvegicus	9
37437351	10.1016/j.ejmech.2023.115629	Replicase polyprotein 1ab	8
31427220	10.1016/j.bmcl.2019.07.048	Candida albicans	8
18650094	10.1016/j.bmc.2008.04.067	Prolyl endopeptidase	7
24900447	10.1021/ml2003058	G-protein coupled receptor 35	7
29028535	10.1016/j.ejmech.2017.09.049	AMP-activated protein kinase, AMPK	7
36731248	10.1016/j.bmc.2023.117187	Staphylococcus aureus	6
28325635	10.1016/j.bmc.2017.03.023	Unchecked	6
33186044	10.1021/acs.jmedchem.0c01140	Replicase polyprotein 1ab	6

Data from ChEMBL 36 via Core Engine