Compound Detail

CHEMBL3397743

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CCCCCCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3397743
Phase	Preclinical
Structure Type	MOL
InChI Key	XQUSNBBQGVMWCX-NFHPJVLCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.8

MW (Da)

7.84

ALogP

HBA

HBD

90.0

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.46	5.46	3500.0	1
HeLa CHEMBL399	IC50	4.92	4.92	12000.0	1
CCRF-CEM CHEMBL382	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	3500.0	nM	5.46	Cytostatic activity against mouse L1210 cells	25577711
HeLa	IC50	=	12000.0	nM	4.92	Cytostatic activity against human HeLa cells	25577711
CCRF-CEM	IC50	=	13000.0	nM	4.89	Cytostatic activity against human CEM cells	25577711

PubMed	DOI	Target Context	# Activities
25577711	10.1016/j.bmc.2014.12.042	No relevant target	3
25577711	10.1016/j.bmc.2014.12.042	ADMET	2
25577711	10.1016/j.bmc.2014.12.042	CCRF-CEM	1
25577711	10.1016/j.bmc.2014.12.042	HeLa	1
25577711	10.1016/j.bmc.2014.12.042	L1210	1
25577711	10.1016/j.bmc.2014.12.042	WI-38	1
25577711	10.1016/j.bmc.2014.12.042	DNA topoisomerase 2-alpha	1
25577711	10.1016/j.bmc.2014.12.042	Tyrosinase	1

Data from ChEMBL 36 via Core Engine