Compound Detail

CHEMBL5428617

Enter ChEMBL ID:

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

O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5428617
Phase	Preclinical
Structure Type	MOL
InChI Key	ACVUVSCEPXPXTQ-CAAMVKPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.9

MW (Da)

5.01

ALogP

HBA

HBD

100.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 4.4

EC50 2 meas. best 4.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SCC-15 CHEMBL614899	EC50	4.81	4.79	15390.0	2
SCC-15 CHEMBL614899	IC50	4.4	4.4	39850.0	1
HaCaT CHEMBL614392	IC50	4.08	4.08	83630.0	1
BALB/3T3 CHEMBL613876	IC50	4.07	4.07	85180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SCC-15	EC50	=	15390.0	nM	4.81	Cytotoxicity against human SCC-15 cells assessed as LDH release incubated for 24...	37579525
SCC-15	EC50	=	16950.0	nM	4.77	Cytotoxicity against human SCC-15 cells assessed as LDH release incubated for 48...	37579525
SCC-15	IC50	=	39850.0	nM	4.4	Cytotoxicity against human SCC-15 cells assessed as decrease in cellular metabol...	37579525
HaCaT	IC50	=	83630.0	nM	4.08	Cytotoxicity against human HaCaT cells assessed reduction in cellular metabolic ...	37579525
BALB/3T3	IC50	=	85180.0	nM	4.07	Cytotoxicity against mouse BALB/3T3 cells assessed reduction in cellular metabol...	37579525

PubMed	DOI	Target Context	# Activities
37579525	10.1016/j.bmc.2023.117442	Unchecked	19
37579525	10.1016/j.bmc.2023.117442	SCC-15	15
37579525	10.1016/j.bmc.2023.117442	HaCaT	3
37579525	10.1016/j.bmc.2023.117442	BALB/3T3	3

Data from ChEMBL 36 via Core Engine