Compound Detail

CHEMBL507556

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(COC2CCCCO2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507556
Phase	Preclinical
Structure Type	MOL
InChI Key	GGXNMMRPIYNPFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

2.85

ALogP

HBA

HBD

92.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.74	5.74	1840.0	1
MOLT-4 CHEMBL614177	IC50	5.69	5.69	2040.0	1
CCRF-CEM CHEMBL382	IC50	5.5	5.5	3160.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.25	5.25	5630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	1840.0	nM	5.74	Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay	25064348
MOLT-4	IC50	=	2040.0	nM	5.69	Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay	25064348
CCRF-CEM	IC50	=	3160.0	nM	5.5	Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay	25064348
NON-PROTEIN TARGET	IC50	=	5630.0	nM	5.25	Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay	25064348

PubMed	DOI	Target Context	# Activities
18045742	10.1016/j.ejmech.2007.10.015	Trypanosoma cruzi	1
25064348	10.1016/j.ejmech.2014.07.079	ADMET	1
25064348	10.1016/j.ejmech.2014.07.079	MOLT-4	1
25064348	10.1016/j.ejmech.2014.07.079	CCRF-CEM	1
25064348	10.1016/j.ejmech.2014.07.079	NON-PROTEIN TARGET	1
25064348	10.1016/j.ejmech.2014.07.079	K562	1
25064348	10.1016/j.ejmech.2014.07.079	PBMC	1

Data from ChEMBL 36 via Core Engine