Compound Detail

CHEMBL4516438

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CC(Nc1ccccc1Oc1cccc(F)c1)=C1C(=O)CC(c2ccccc2)CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516438
Phase	Preclinical
Structure Type	MOL
InChI Key	TVSGAGXOFUNANH-ONUIUJJFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

6.02

ALogP

HBA

HBD

55.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	6.77	6.77	170.0	1
L1210 CHEMBL386	IC50	6.48	6.48	330.0	1
HMEC-1 CHEMBL4296433	IC50	6.44	6.44	360.0	1
HeLa CHEMBL399	IC50	6.26	6.26	550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	170.0	nM	6.77	Antiproliferative activity against human CEM cells measured after 96 hrs by Coul...	30921759
L1210	IC50	=	330.0	nM	6.48	Antiproliferative activity against mouse L1210 cells measured after 96 hrs by Co...	30921759
HMEC-1	IC50	=	360.0	nM	6.44	Antiproliferative activity against human HMEC1 cells measured after 4 days by Co...	30921759
HeLa	IC50	=	550.0	nM	6.26	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	L1210	1
30921759	10.1016/j.ejmech.2019.03.045	CCRF-CEM	1
30921759	10.1016/j.ejmech.2019.03.045	HeLa	1
30921759	10.1016/j.ejmech.2019.03.045	HMEC-1	1

Data from ChEMBL 36 via Core Engine