Compound Detail

CHEMBL4451061

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COc1cc(Oc2ccccc2NC(C)=C2C(=O)CC(c3ccccc3)CC2=O)ccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4451061
Phase	Preclinical
Structure Type	MOL
InChI Key	AAYUOJUMIQRJBP-PKAZHMFMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

5.47

ALogP

HBA

HBD

90.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.92	7.92	12.0	1
L1210 CHEMBL386	IC50	7.58	7.58	26.0	1
HMEC-1 CHEMBL4296433	IC50	7.54	7.54	29.0	1
HeLa CHEMBL399	IC50	7.48	7.48	33.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	12.0	nM	7.92	Antiproliferative activity against human CEM cells measured after 96 hrs by Coul...	30921759
L1210	IC50	=	26.0	nM	7.58	Antiproliferative activity against mouse L1210 cells measured after 96 hrs by Co...	30921759
HMEC-1	IC50	=	29.0	nM	7.54	Antiproliferative activity against human HMEC1 cells measured after 4 days by Co...	30921759
HeLa	IC50	=	33.0	nM	7.48	Antiproliferative activity against human HeLa cells measured after 3 days by Cou...	30921759

PubMed	DOI	Target Context	# Activities
30921759	10.1016/j.ejmech.2019.03.045	HeLa	5
30921759	10.1016/j.ejmech.2019.03.045	HMEC-1	4
30921759	10.1016/j.ejmech.2019.03.045	Tubulin	2
30921759	10.1016/j.ejmech.2019.03.045	L1210	1
30921759	10.1016/j.ejmech.2019.03.045	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine