Compound Detail

CHEMBL4211623

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COc1ccc(/C=C(\C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4211623
Phase	Preclinical
Structure Type	MOL
InChI Key	IKFPHBSKPMQGFN-IZZDOVSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

3.30

ALogP

HBA

HBD

80.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	9.0	9.0	1.0	1
L1210 CHEMBL386	IC50	9.0	9.0	1.0	1
HMEC-1 CHEMBL4296433	IC50	8.64	8.64	2.3	1
HeLa CHEMBL399	IC50	8.41	8.41	3.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	1.0	nM	9.0	Antiproliferative activity against mouse L1210 cells after 96 hrs by coulter cou...	29471122
CCRF-CEM	IC50	=	1.0	nM	9.0	Antiproliferative activity against human CEM cells	29471122
HMEC-1	IC50	=	2.3	nM	8.64	Antiproliferative activity against human HMEC1 cells	29471122
HeLa	IC50	=	3.9	nM	8.41	Antiproliferative activity against human HeLa cells	29471122

PubMed	DOI	Target Context	# Activities
29471122	10.1016/j.ejmech.2018.02.019	L1210	1
29471122	10.1016/j.ejmech.2018.02.019	CCRF-CEM	1
29471122	10.1016/j.ejmech.2018.02.019	HeLa	1
29471122	10.1016/j.ejmech.2018.02.019	HMEC-1	1
29471122	10.1016/j.ejmech.2018.02.019	Unchecked	1

Data from ChEMBL 36 via Core Engine