Compound Detail

CHEMBL5438899

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C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]45O[C@@H]4C(=O)C=C[C@]5(C)[C@H]3CC[C@]12C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5438899
Phase	Preclinical
Structure Type	MOL
InChI Key	CEZATOWIDPFBNF-BFGBWAFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

4.71

ALogP

HBA

HBD

87.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SU-DHL-2 CHEMBL4523560	IC50	5.16	5.16	6900.0	1
HL-60 CHEMBL383	IC50	5.14	5.14	7300.0	1
Unchecked CHEMBL612545	IC50	4.89	4.89	13000.0	1
HepG2 CHEMBL395	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SU-DHL-2	IC50	=	6900.0	nM	5.16	Cytotoxicity against human SUDHL2 cells assessed as cell growth inhibition by MT...	37676247
HL-60	IC50	=	7300.0	nM	5.14	Cytotoxicity against human HL-60 cells assessed as cell growth inhibition by MTT...	37676247
Unchecked	IC50	=	13000.0	nM	4.89	Cytotoxicity against human PKO cells assessed as cell growth inhibition by MTT a...	37676247
HepG2	IC50	=	24000.0	nM	4.62	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition by MTT...	37676247

PubMed	DOI	Target Context	# Activities
37676247	10.1021/acs.jnatprod.3c00089	A549	1
37676247	10.1021/acs.jnatprod.3c00089	HL-60	1
37676247	10.1021/acs.jnatprod.3c00089	HepG2	1
37676247	10.1021/acs.jnatprod.3c00089	SU-DHL-2	1
37676247	10.1021/acs.jnatprod.3c00089	Unchecked	1
37676247	10.1021/acs.jnatprod.3c00089	B-cell line	1

Data from ChEMBL 36 via Core Engine