Compound Detail

CHEMBL5639431

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O=C(Nc1cc(-c2ccnc(N3CCC(O)CC3)c2)ccn1)c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5639431
Phase	Preclinical
Structure Type	MOL
InChI Key	VUAYWHRISRNNDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.4

MW (Da)

4.38

ALogP

HBA

HBD

78.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.95	6.95	112.0	1
HeLa CHEMBL399	IC50	6.59	6.59	257.0	1
A549 CHEMBL392	IC50	5.78	5.78	1649.0	1
L02 CHEMBL4296457	IC50	5.71	5.71	1962.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	112.0	nM	6.95	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	37837671
HeLa	IC50	=	257.0	nM	6.59	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37837671
A549	IC50	=	1649.0	nM	5.78	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37837671
L02	IC50	=	1962.0	nM	5.71	Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub...	37837671

PubMed	DOI	Target Context	# Activities
37837671	10.1016/j.ejmech.2023.115858	MDA-MB-231	1
37837671	10.1016/j.ejmech.2023.115858	L02	1
37837671	10.1016/j.ejmech.2023.115858	A549	1
37837671	10.1016/j.ejmech.2023.115858	HeLa	1
37837671	10.1016/j.ejmech.2023.115858	Unchecked	1

Data from ChEMBL 36 via Core Engine