Compound Detail

CHEMBL339374

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N#CCN(CO)c1nc(N(CO)CC#N)nc(N(CO)CC#N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339374
Phase	Preclinical
Structure Type	MOL
InChI Key	KODIXBRRYZJOLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.3

MW (Da)

-2.29

ALogP

HBA

HBD

180.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.12	5.12	7500.0	1
NCI-H69 CHEMBL614805	IC50	4.93	4.93	11800.0	1
PC-6 CHEMBL614235	IC50	4.71	4.71	19400.0	1
L1210 CHEMBL386	IC50	4.49	4.49	32400.0	1

Parameter	Value	Units	Species
T1/2	4.583	hr	-
T1/2	16.0	hr	-
T1/2	5.833	hr	-
T1/2	102.0	hr	-
T1/2	75.17	hr	-
T1/2	134.83	hr	-
T1/2	180.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7500.0	nM	5.12	In vitro cytotoxicity against walker rat carcinoma 256 cell lines	8277501
NCI-H69	IC50	=	11800.0	nM	4.93	In vitro cytotoxicity against human small cell lung cancer H69 cell lines	8277501
PC-6	IC50	=	19400.0	nM	4.71	In vitro cytotoxicity against PC6 murine plasmacytoma cell lines	8277501
L1210	IC50	=	32400.0	nM	4.49	In vitro cytotoxicity against L1210 murine lymphocytic leukemia cell lines	8277501

PubMed	DOI	Target Context	# Activities
8277501	10.1021/jm00078a008	ADMET	7
8277501	10.1021/jm00078a008	NON-PROTEIN TARGET	1
8277501	10.1021/jm00078a008	PC-6	1
8277501	10.1021/jm00078a008	NCI-H69	1
8277501	10.1021/jm00078a008	L1210	1
8277501	10.1021/jm00078a008	No relevant target	1

Data from ChEMBL 36 via Core Engine