Compound Detail

CHEMBL5590830

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CC(C)(C)OC(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(Nc2ccccn2)C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5590830
Phase	Preclinical
Structure Type	MOL
InChI Key	BUHGAHYOKQMDOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

3.92

ALogP

HBA

HBD

95.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	4.91	4.91	12410.0	1
HepG2 CHEMBL395	IC50	4.82	4.82	15320.0	1
MGC-803 CHEMBL3706566	IC50	4.78	4.78	16480.0	1
SK-OV-3 CHEMBL614925	IC50	4.75	4.75	17810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	12410.0	nM	4.91	Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a...	37972528
HepG2	IC50	=	15320.0	nM	4.82	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	37972528
MGC-803	IC50	=	16480.0	nM	4.78	Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M...	37972528
SK-OV-3	IC50	=	17810.0	nM	4.75	Antiproliferative activity against human SK-OV-3 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