Compound Detail

CHEMBL453856

ISOBUTYLALKANNIN

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CC(C)=CC[C@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453856
Name	ISOBUTYLALKANNIN
Phase	Preclinical
Structure Type	MOL
InChI Key	BVRYLTBIGIAADD-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

3.33

ALogP

HBA

HBD

100.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.52	6.52	300.0	1
HepG2 CHEMBL395	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	300.0	nM	6.52	Cytotoxicity against MDR1 Pgp under-expressing human HCT116 cells after 24 hrs b...	17949858
HepG2	IC50	=	420.0	nM	6.38	Cytotoxicity against MDR1 Pgp overexpressing human HepG2 cells after 24 hrs by M...	17949858

PubMed	DOI	Target Context	# Activities
12502328	10.1021/np010599w	Staphylococcus aureus	6
12502328	10.1021/np010599w	Enterococcus faecalis	6
12502328	10.1021/np010599w	Enterococcus faecium	3
12502328	10.1021/np010599w	OVCAR-3	1
12502328	10.1021/np010599w	HeLa	1
12502328	10.1021/np010599w	HepG2	1
12502328	10.1021/np010599w	Escherichia coli	1
12502328	10.1021/np010599w	Pseudomonas aeruginosa	1
17949858	10.1016/j.ejmech.2007.08.009	HCT-116	1
17949858	10.1016/j.ejmech.2007.08.009	HepG2	1

Data from ChEMBL 36 via Core Engine