Compound Detail

CHEMBL5397524

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CC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@H]2C2=CC(=O)[C@H]3CC(=O)CC[C@]3(C)[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5397524
Phase	Preclinical
Structure Type	MOL
InChI Key	UBUHDBUDXLYTAK-SFEKIBQWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.7

MW (Da)

5.45

ALogP

HBA

HBD

80.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.04	5.04	9200.0	1
HL-60 CHEMBL383	IC50	4.96	4.96	11000.0	1
SU-DHL-2 CHEMBL4523560	IC50	4.72	4.72	19000.0	1
A549 CHEMBL392	IC50	4.66	4.66	22000.0	1
HepG2 CHEMBL395	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	9200.0	nM	5.04	Cytotoxicity against human PKO cells assessed as cell growth inhibition by MTT a...	37676247
HL-60	IC50	=	11000.0	nM	4.96	Cytotoxicity against human HL-60 cells assessed as cell growth inhibition by MTT...	37676247
SU-DHL-2	IC50	=	19000.0	nM	4.72	Cytotoxicity against human SUDHL2 cells assessed as cell growth inhibition by MT...	37676247
A549	IC50	=	22000.0	nM	4.66	Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ...	37676247
HepG2	IC50	=	25000.0	nM	4.6	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