Compound Detail

CHEMBL5419880

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COC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(SC4CCCCC4)ccc1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5419880
Phase	Preclinical
Structure Type	MOL
InChI Key	ALEFCIVJKDWCTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

4.85

ALogP

HBA

HBD

79.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 5.77

Ki 1 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.77	5.77	1700.0	1
Unchecked CHEMBL612545	Ki	5.58	5.58	2600.0	1
BV-173 CHEMBL2366145	EC50	5.21	5.21	6100.0	1
K562 CHEMBL385	EC50	5.03	5.03	9400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1700.0	nM	5.77	Induction of apoptosis in human Imatinib-resistant K562-R3 cells incubated for 2...	38011535
Unchecked	Ki	=	2600.0	nM	5.58	Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human...	38011535
BV-173	EC50	=	6100.0	nM	5.21	Induction of apoptosis in human BV-173 cells incubated for 24 hrs by annexin V/P...	38011535
K562	EC50	=	9400.0	nM	5.03	Induction of apoptosis in human K562 cells incubated for 24 hrs by annexin V/PI ...	38011535

PubMed	DOI	Target Context	# Activities
38011535	10.1021/acs.jmedchem.3c01783	Unchecked	3
38011535	10.1021/acs.jmedchem.3c01783	BV-173	1
38011535	10.1021/acs.jmedchem.3c01783	K562	1
38011535	10.1021/acs.jmedchem.3c01783	HEK293	1
38011535	10.1021/acs.jmedchem.3c01783	BaF3	1

Data from ChEMBL 36 via Core Engine