Compound Detail

CHEMBL5569440

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CNCCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5569440
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTBVNNIPPBXVIY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

2.71

ALogP

HBA

HBD

82.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.41	5.41	3880.0	1
SK-OV-3 CHEMBL614925	IC50	5.27	5.27	5420.0	1
HepG2 CHEMBL395	IC50	5.13	5.13	7480.0	1
MGC-803 CHEMBL3706566	IC50	5.06	5.06	8690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	3880.0	nM	5.41	Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a...	37972528
SK-OV-3	IC50	=	5420.0	nM	5.27	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M...	37972528
HepG2	IC50	=	7480.0	nM	5.13	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	37972528
MGC-803	IC50	=	8690.0	nM	5.06	Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M...	37972528

PubMed	DOI	Target Context	# Activities
37972528	10.1016/j.ejmech.2023.115937	MGC-803	1
37972528	10.1016/j.ejmech.2023.115937	HepG2	1
37972528	10.1016/j.ejmech.2023.115937	SK-OV-3	1
37972528	10.1016/j.ejmech.2023.115937	T-24	1

Data from ChEMBL 36 via Core Engine