Compound Detail

CHEMBL67870

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67870
Phase	Preclinical
Structure Type	MOL
InChI Key	JEJWTJCIHVCNLS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.2

MW (Da)

1.51

ALogP

HBA

HBD

138.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	5.82	5.82	1520.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.23	5.23	5900.0	1
WiDr CHEMBL614647	IC50	5.0	5.0	10000.0	1
V79 CHEMBL614074	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	1520.0	nM	5.82	Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs	17326614
NON-PROTEIN TARGET	IC50	=	5900.0	nM	5.23	Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs	17326614
WiDr	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human WiDr NTRneo cells after 18 hrs	17326614
V79	IC50	=	12000.0	nM	4.92	Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr...	17326614

PubMed	DOI	Target Context	# Activities
17326614	10.1021/jm061062o	V79	6
17326614	10.1021/jm061062o	EMT6	4
17326614	10.1021/jm061062o	WiDr	3
17326614	10.1021/jm061062o	No relevant target	3
8035424	10.1021/jm00040a009	NON-PROTEIN TARGET	2
8035424	10.1021/jm00040a009	UV4	2
17326614	10.1021/jm061062o	NON-PROTEIN TARGET	2
8035424	10.1021/jm00040a009	CHO-AA8	1
8035424	10.1021/jm00040a009	No relevant target	1
17326614	10.1021/jm061062o	Unchecked	1
17326614	10.1021/jm061062o	Mus musculus	1

Data from ChEMBL 36 via Core Engine