Compound Detail

CHEMBL2419254

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NC(=O)c1ncn2c(=O)n(CCNc3ccc(Cl)cc3)nnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419254
Phase	Preclinical
Structure Type	MOL
InChI Key	JHIBQNGRJQNSAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.7

MW (Da)

0.15

ALogP

HBA

HBD

120.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.02	4.8667	9500.0	3
A2780 CHEMBL614004	IC50	4.66	4.66	22000.0	1
SNB-19 CHEMBL614164	IC50	4.11	4.11	77000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	9500.0	nM	5.02	Chemosensitization of p53-deficient human HCT116 cells after 5 days by MTT assay	23895620
HCT-116	IC50	=	13200.0	nM	4.88	Chemosensitization of human HCT116 cells expressing p53 after 5 days by MTT assa...	23895620
HCT-116	IC50	=	20000.0	nM	4.7	Chemosensitization of human HCT116 cells after 5 days by MTT assay	23895620
A2780	IC50	=	22000.0	nM	4.66	Chemosensitization of human A2780 cells after 5 days by MTT assay	23895620
SNB-19	IC50	=	77000.0	nM	4.11	Chemosensitization of MGMT-deficient human SNB19 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	SNB-19	2
23895620	10.1021/jm401121k	Unchecked	2
23895620	10.1021/jm401121k	A2058	1

Data from ChEMBL 36 via Core Engine