Compound Detail

CHEMBL5286512

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O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5286512
Phase	Preclinical
Structure Type	MOL
InChI Key	LDOJXHHBFKWNIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

4.67

ALogP

HBA

HBD

88.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	4.97	4.97	10640.0	1
A-431 CHEMBL614069	IC50	4.78	4.78	16620.0	1
PANC-1 CHEMBL614139	IC50	4.78	4.78	16520.0	1
HCT-116 CHEMBL394	IC50	4.74	4.74	18020.0	1
L02 CHEMBL4296457	IC50	4.72	4.72	18940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	10640.0	nM	4.97	Antiproliferative activity against human NCI-H1975 cells assessed as cell growth...	36332552
A-431	IC50	=	16620.0	nM	4.78	Antiproliferative activity against human A-431 cells assessed as cell growth inh...	36332552
PANC-1	IC50	=	16520.0	nM	4.78	Antiproliferative activity against human PANC-1 cells assessed as cell growth in...	36332552
HCT-116	IC50	=	18020.0	nM	4.74	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	36332552
L02	IC50	=	18940.0	nM	4.72	Antiproliferative activity against human L02 cells assessed as cell growth inhib...	36332552

PubMed	DOI	Target Context	# Activities
36332552	10.1016/j.ejmech.2022.114875	NCI-H1975	1
36332552	10.1016/j.ejmech.2022.114875	A-431	1
36332552	10.1016/j.ejmech.2022.114875	PANC-1	1
36332552	10.1016/j.ejmech.2022.114875	HCT-116	1
36332552	10.1016/j.ejmech.2022.114875	L02	1

Data from ChEMBL 36 via Core Engine