Compound Detail

CHEMBL4448916

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C[C@H](NC(=O)c1cccc(F)c1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448916
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJHRLUFVIWEFEM-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

4.34

ALogP

HBA

HBD

74.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	8.64	8.64	2.3	1
COR-L23 CHEMBL613854	IC50	8.0	8.0	10.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.51	5.51	3110.0	1

Parameter	Value	Units	Species
CL	60.9	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	2.3	nM	8.64	Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel...	31749905
COR-L23	IC50	=	10.0	nM	8.0	Antiproliferative activity against human COR-L23 cells incubated for 72 hrs by C...	31749905
Cytochrome P450 3A4	IC50	=	3110.0	nM	5.51	Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated fo...	31749905

PubMed	DOI	Target Context	# Activities
31749905	10.1021/acsmedchemlett.9b00325	ADMET	2
31749905	10.1021/acsmedchemlett.9b00325	No relevant target	1
31749905	10.1021/acsmedchemlett.9b00325	Cytochrome P450 3A4	1
31749905	10.1021/acsmedchemlett.9b00325	COR-L23	1
31749905	10.1021/acsmedchemlett.9b00325	A2780	1

Data from ChEMBL 36 via Core Engine