Compound Detail

CHEMBL5403122

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CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(C)CC[C@H](O)C[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403122
Phase	Preclinical
Structure Type	MOL
InChI Key	FERGOJNRXIABCP-PBFVRZMNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.7

MW (Da)

5.28

ALogP

HBA

HBD

62.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SU-DHL-2 CHEMBL4523560	IC50	6.4	6.4	400.0	1
HL-60 CHEMBL383	IC50	5.21	5.21	6100.0	1
Unchecked CHEMBL612545	IC50	4.85	4.85	14000.0	1
A549 CHEMBL392	IC50	4.75	4.75	18000.0	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	=	400.0	nM	6.4	Cytotoxicity against human SUDHL2 cells assessed as cell growth inhibition by MT...	37676247
HL-60	IC50	=	6100.0	nM	5.21	Cytotoxicity against human HL-60 cells assessed as cell growth inhibition by MTT...	37676247
Unchecked	IC50	=	14000.0	nM	4.85	Cytotoxicity against human PKO cells assessed as cell growth inhibition by MTT a...	37676247
A549	IC50	=	18000.0	nM	4.75	Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ...	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	SU-DHL-2	9
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	Unchecked	1
37676247	10.1021/acs.jnatprod.3c00089	B-cell line	1

Data from ChEMBL 36 via Core Engine