Compound Detail

CHEMBL5573364

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNCCCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5573364
Phase	Preclinical
Structure Type	MOL
InChI Key	XDDJTNCTHDFJJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

3.10

ALogP

HBA

HBD

82.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.07	5.07	8450.0	1
HepG2 CHEMBL395	IC50	5.01	5.01	9750.0	1
SK-OV-3 CHEMBL614925	IC50	4.88	4.88	13070.0	1
MGC-803 CHEMBL3706566	IC50	4.76	4.76	17410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	8450.0	nM	5.07	Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a...	37972528
HepG2	IC50	=	9750.0	nM	5.01	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	37972528
SK-OV-3	IC50	=	13070.0	nM	4.88	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M...	37972528
MGC-803	IC50	=	17410.0	nM	4.76	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