Compound Detail

CHEMBL2419260

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COc1ccc(N(CCn2nnc3c(C(N)=O)ncn3c2=O)CCn2nnc3c(C(N)=O)ncn3c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419260
Phase	Preclinical
Structure Type	MOL
InChI Key	WVBQIOMSBAUBRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.5

MW (Da)

-2.70

ALogP

HBA

HBD

228.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.0	6.0	1000.0	1
A2058 CHEMBL613503	IC50	5.6	5.6	2500.0	1
HCT-116 CHEMBL394	IC50	5.26	5.1267	5500.0	3
SNB-19 CHEMBL614164	IC50	5.18	5.17	6600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	1000.0	nM	6.0	Chemosensitization of human A2780 cells after 5 days by MTT assay	23895620
A2058	IC50	=	2500.0	nM	5.6	Chemosensitization of human A2058 cells after 5 days by MTT assay	23895620
HCT-116	IC50	=	5500.0	nM	5.26	Chemosensitization of human HCT116 cells after 5 days by MTT assay	23895620
SNB-19	IC50	=	6600.0	nM	5.18	Chemosensitization of MGMT-deficient human SNB19 cells after 5 days by MTT assay	23895620
SNB-19	IC50	=	7000.0	nM	5.16	Chemosensitization of human SNB19 cells expressing MGMT after 5 days by MTT assa...	23895620
HCT-116	IC50	=	7600.0	nM	5.12	Chemosensitization of human HCT116 cells expressing p53 after 5 days by MTT assa...	23895620
HCT-116	IC50	=	9900.0	nM	5.0	Chemosensitization of p53-deficient human HCT116 cells after 5 days by MTT assay	23895620

PubMed	DOI	Target Context	# Activities
23895620	10.1021/jm401121k	HCT-116	4
23895620	10.1021/jm401121k	A2780	3
23895620	10.1021/jm401121k	A2058	2
23895620	10.1021/jm401121k	SNB-19	2
23895620	10.1021/jm401121k	Unchecked	2

Data from ChEMBL 36 via Core Engine