Compound Detail

CHEMBL3397738

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CCCCCCCCCCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3397738
Phase	Preclinical
Structure Type	MOL
InChI Key	JMPHKCZAMKYHQT-UFSUQUSASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.7

MW (Da)

7.49

ALogP

HBA

HBD

37.4

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.58	5.58	2600.0	1
L1210 CHEMBL386	IC50	5.25	5.25	5600.0	1
CCRF-CEM CHEMBL382	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2600.0	nM	5.58	Cytostatic activity against human HeLa cells	25577711
L1210	IC50	=	5600.0	nM	5.25	Cytostatic activity against mouse L1210 cells	25577711
CCRF-CEM	IC50	=	5700.0	nM	5.24	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