Compound Detail

CHEMBL229259

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CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229259
Phase	Preclinical
Structure Type	MOL
InChI Key	YBZZSZQZDODUAA-FNFYTULRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.7

MW (Da)

4.14

ALogP

HBA

HBD

94.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.7	6.51	200.0	2
Neurogenic locus notch homolog protein 1 CHEMBL4295799	IC50	5.38	5.38	4200.0	1
ADMET CHEMBL612558	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	200.0	nM	6.7	Inhibition of induction of ICAM1 expression in human A549 cells in presence of I...	17595134
A549	IC50	=	480.0	nM	6.32	Inhibition of induction of ICAM1 expression in human A549 cells in presence of T...	17595134
Neurogenic locus notch homolog protein 1	IC50	=	4200.0	nM	5.38	Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi...	29693393
ADMET	IC50	=	70000.0	nM	4.16	Growth inhibition of human WI38 cells	17595134

PubMed	DOI	Target Context	# Activities
17595134	10.1021/np068066g	A549	3
17595134	10.1021/np068066g	Unchecked	3
17595134	10.1021/np068066g	ADMET	1
17595134	10.1021/np068066g	WI-38 VA13	1
17595134	10.1021/np068066g	HepG2	1
29693393	10.1021/acs.jnatprod.7b01031	Neurogenic locus notch homolog protein 1	1

Data from ChEMBL 36 via Core Engine