Compound Detail

CHEMBL222363

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NCCNC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222363
Phase	Preclinical
Structure Type	MOL
InChI Key	QRXMHYZXRNUTMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.2

MW (Da)

1.48

ALogP

HBA

HBD

144.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	6.43	6.43	370.0	1
WiDr CHEMBL614647	IC50	5.23	5.23	5900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.17	5.17	6800.0	1
V79 CHEMBL614074	IC50	4.28	4.28	52000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	370.0	nM	6.43	Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs	17326614
WiDr	IC50	=	5900.0	nM	5.23	Antiproliferative activity against human WiDr NTRneo cells after 18 hrs	17326614
NON-PROTEIN TARGET	IC50	=	6800.0	nM	5.17	Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs	17326614
V79	IC50	=	52000.0	nM	4.28	Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr...	17326614

PubMed	DOI	Target Context	# Activities
17326614	10.1021/jm061062o	V79	3
17326614	10.1021/jm061062o	EMT6	3
17326614	10.1021/jm061062o	WiDr	3
17326614	10.1021/jm061062o	NON-PROTEIN TARGET	2
17326614	10.1021/jm061062o	No relevant target	2
17326614	10.1021/jm061062o	Unchecked	1

Data from ChEMBL 36 via Core Engine