Compound Detail

CHEMBL65320

AGATHISFLAVONE

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL65320
Name	AGATHISFLAVONE
Phase	Preclinical
Structure Type	MOL
InChI Key	BACLASYRJRZXMY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.5

MW (Da)

5.13

ALogP

HBA

HBD

181.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.82

Ki 3 meas. best 7.04

EC50 1 meas. best 4.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.04	5.6067	91.0	3
HT-29 CHEMBL384	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	IC50	4.82	4.79	15100.0	2
Cystathionine beta-synthase CHEMBL3399911	IC50	4.77	4.77	17100.0	1
PBMC CHEMBL613107	IC50	4.6	4.6	25000.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.47	4.47	33600.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	91.0	nM	7.04	Displacement of [3H]-Flumazenil from GABAA/BZD receptor in Sprague-Dawley rat ce...	30928713
HT-29	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human HT-29 cells assessed as decrease in cel...	30108705
Unchecked	Ki	=	11100.0	nM	4.96	Non-competitive inhibition of dengue virus 2 NS2B-NS3 serine protease assessed a...	25564380
Unchecked	IC50	=	15100.0	nM	4.82	Inhibition of dengue virus 2 NS2B-NS3 serine protease assessed as reduction in h...	25564380
Unchecked	Ki	=	15300.0	nM	4.82	Inhibition of dengue virus 3 NS2B-NS3 serine protease assessed as reduction in h...	25564380
Cystathionine beta-synthase	IC50	=	17100.0	nM	4.77	Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as sub...	30108705
Unchecked	IC50	=	17500.0	nM	4.76	Inhibition of dengue virus 3 NS2B-NS3 serine protease assessed as reduction in h...	25564380
PBMC	IC50	=	25000.0	nM	4.6	Cytotoxicity against uninfected PHA-stimulated human PBMC assessed as thymidine ...	9322359
Human immunodeficiency virus 1	EC50	=	33600.0	nM	4.47	Antiviral activity against HIV1 LAV-1 in PHA-stimulated human PBMC after 6 days	9322359
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	100000.0	nM	4.0	Inhibition of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escher...	9322359

PubMed	DOI	Target Context	# Activities
25564380	10.1016/j.bmc.2014.12.015	Unchecked	4
9322359	10.1021/np9700275	Human immunodeficiency virus type 1 reverse transcriptase	2
30108705	10.1039/C6MD00493H	Cystathionine beta-synthase	2
11514148	10.1016/s0960-894x(01)00382-1	Mycobacterium tuberculosis	1
9322359	10.1021/np9700275	Human immunodeficiency virus 1	1
9322359	10.1021/np9700275	PBMC	1
9322359	10.1021/np9700275	Unchecked	1
30108705	10.1039/C6MD00493H	HT-29	1
30108705	10.1039/C6MD00493H	Cystathionine gamma-lyase	1
30928713	10.1016/j.ejmech.2019.03.043	Unchecked	1

Data from ChEMBL 36 via Core Engine