Compound Detail

CHEMBL3397758

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CCCCCCCCCCCC(=O)N1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3397758
Phase	Preclinical
Structure Type	MOL
InChI Key	WVOMVRGGNYTQFB-DPIBHUQISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.6

MW (Da)

6.67

ALogP

HBA

HBD

63.7

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	4.72	4.72	19000.0	1
L1210 CHEMBL386	IC50	4.68	4.68	21000.0	1
HeLa CHEMBL399	IC50	4.08	4.08	84000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	19000.0	nM	4.72	Cytostatic activity against human CEM cells	25577711
L1210	IC50	=	21000.0	nM	4.68	Cytostatic activity against mouse L1210 cells	25577711
HeLa	IC50	=	84000.0	nM	4.08	Cytostatic activity against human HeLa 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