Compound Detail

CHEMBL486196

ANGUSTIBALIN

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C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486196
Name	ANGUSTIBALIN
Phase	Preclinical
Structure Type	MOL
InChI Key	DCNRYQODUSSOKC-HKHYKUHTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

304.3

MW (Da)

1.82

ALogP

HBA

HBD

69.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C17H20O5
MW	304.34
Aromatic Rings	0
Heavy Atoms	22
NP-Likeness	3.72

Activity Summary

IC50 11 meas. best 6.66

EC50 1 meas. best 5.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.66	6.275	220.0	2
Transcriptional activator Myb CHEMBL2380186	IC50	6.15	6.15	706.3	2
Jurkat CHEMBL397	IC50	6.0	6.0	990.0	1
Unchecked CHEMBL612545	IC50	5.68	5.68	2066.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.66	5.66	2200.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.61	5.61	2480.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.35	5.35	4494.4	1
ADMET CHEMBL612558	IC50	5.13	5.13	7340.0	1
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	5.12	5.12	7680.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	4.66	4.66	21974.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	220.0	nM	6.66	Cytotoxicity against mouse cloned EN2 cells after 72 hrs by MTT assay	9090867
Transcriptional activator Myb	IC50	=	706.32	nM	6.15	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
Transcriptional activator Myb	IC50	=	710.0	nM	6.15	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
Jurkat	IC50	=	990.0	nM	6.0	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
NON-PROTEIN TARGET	IC50	=	1300.0	nM	5.89	Cytotoxicity against mouse cloned EN2 cells after 2 hrs by MTT assay	9090867
Unchecked	IC50	=	2066.0	nM	5.68	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
X-box-binding protein 1	IC50	=	2200.0	nM	5.66	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
DNA damage-inducible transcript 3 protein	IC50	=	2480.0	nM	5.61	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
G-protein coupled receptor 55	IC50	=	4494.35	nM	5.35	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
ADMET	IC50	=	7340.0	nM	5.13	Cytotoxicity against chicken HD11 cells assessed as cell viability after 24 hrs ...	23501116
E3 ubiquitin-protein ligase Mdm2	EC50	=	7680.0	nM	5.12	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Type-1 angiotensin II receptor	IC50	=	21974.0	nM	4.66	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-

Literature References

PubMed	DOI	Target Context	# Activities
9090867	10.1021/np960517h	NON-PROTEIN TARGET	2
23501116	10.1016/j.ejmech.2013.02.018	Transcriptional activator Myb	2
18834112	10.1021/jm800656v	Amine oxidase [flavin-containing] A	1
18834112	10.1021/jm800656v	Amine oxidase [flavin-containing] B	1
23501116	10.1016/j.ejmech.2013.02.018	ADMET	1
671468	10.1021/jm00205a022	P388	1
671468	10.1021/jm00205a022	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine