Compound Detail

CHEMBL5564611

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O=C1c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C(=O)N1CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5564611
Phase	Preclinical
Structure Type	MOL
InChI Key	YJTXVTQDFYUTBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

3.77

ALogP

HBA

HBD

64.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	4.84	4.84	14310.0	1
T-24 CHEMBL614774	IC50	4.79	4.79	16360.0	1
HepG2 CHEMBL395	IC50	4.77	4.77	16830.0	1
MGC-803 CHEMBL3706566	IC50	4.73	4.73	18540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	14310.0	nM	4.84	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M...	37972528
T-24	IC50	=	16360.0	nM	4.79	Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a...	37972528
HepG2	IC50	=	16830.0	nM	4.77	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	37972528
MGC-803	IC50	=	18540.0	nM	4.73	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