Compound Detail

CHEMBL4864075

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O=C1c2ccccc2C(=O)N1CCN1CCN(c2nssc2=S)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4864075
Phase	Preclinical
Structure Type	MOL
InChI Key	KTMKDWHFFOKEQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

2.35

ALogP

HBA

HBD

56.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.64	4.64	23000.0	1
5637 CHEMBL612565	IC50	4.6	4.6	25000.0	1
Unchecked CHEMBL612545	IC50	4.34	4.34	46000.0	1
MCF7 CHEMBL387	IC50	4.29	4.29	51000.0	1
PANC-1 CHEMBL614139	IC50	4.14	4.14	73000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	23000.0	nM	4.64	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
5637	IC50	=	25000.0	nM	4.6	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
Unchecked	IC50	=	46000.0	nM	4.34	Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in...	33951490
MCF7	IC50	=	51000.0	nM	4.29	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33951490
PANC-1	IC50	=	73000.0	nM	4.14	Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i...	33951490

PubMed	DOI	Target Context	# Activities
33951490	10.1016/j.bmcl.2021.128078	Unchecked	3
33951490	10.1016/j.bmcl.2021.128078	MCF7	1
33951490	10.1016/j.bmcl.2021.128078	5637	1
33951490	10.1016/j.bmcl.2021.128078	DU-145	1
33951490	10.1016/j.bmcl.2021.128078	PANC-1	1
33951490	10.1016/j.bmcl.2021.128078	A-431	1

Data from ChEMBL 36 via Core Engine