Compound Detail

CHEMBL4641205

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CC(C)CNC(=N)NC(=N)Nc1ccc(F)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641205
Phase	Preclinical
Structure Type	MOL
InChI Key	VSSXWJTXUPTTTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.3

MW (Da)

2.08

ALogP

HBA

HBD

83.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.62	5.62	2400.0	1
A2780 CHEMBL614004	IC50	5.17	5.17	6700.0	1
UMUC3 CHEMBL612799	IC50	5.15	5.15	7100.0	1
HCT-116 CHEMBL394	IC50	4.53	4.53	29700.0	1
T-24 CHEMBL614774	IC50	4.37	4.37	42900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2400.0	nM	5.62	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31864776
A2780	IC50	=	6700.0	nM	5.17	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31864776
UMUC3	IC50	=	7100.0	nM	5.15	Antiproliferative activity against human UM-UC-3 cells assessed as reduction in ...	31864776
HCT-116	IC50	=	29700.0	nM	4.53	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31864776
T-24	IC50	=	42900.0	nM	4.37	Antiproliferative activity against human T24 cells assessed as reduction in cell...	31864776

PubMed	DOI	Target Context	# Activities
31864776	10.1016/j.bmc.2019.115258	UMUC3	1
31864776	10.1016/j.bmc.2019.115258	T-24	1
31864776	10.1016/j.bmc.2019.115258	A2780	1
31864776	10.1016/j.bmc.2019.115258	A549	1
31864776	10.1016/j.bmc.2019.115258	HCT-116	1

Data from ChEMBL 36 via Core Engine