Compound Detail

CHEMBL5574405

Enter ChEMBL ID:

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

CC(C)(C)OC(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCc2ccc(O)c(O)c2)C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5574405
Phase	Preclinical
Structure Type	MOL
InChI Key	JMCDGHLONUHFAG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

4.15

ALogP

HBA

HBD

110.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	4.6	4.6	25130.0	1
SK-OV-3 CHEMBL614925	IC50	4.58	4.58	26410.0	1
HepG2 CHEMBL395	IC50	4.52	4.52	30480.0	1
MGC-803 CHEMBL3706566	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	25130.0	nM	4.6	Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a...	37972528
SK-OV-3	IC50	=	26410.0	nM	4.58	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M...	37972528
HepG2	IC50	=	30480.0	nM	4.52	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	37972528
MGC-803	IC50	=	32400.0	nM	4.49	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