Compound Detail

CHEMBL4859030

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COC(=O)CCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859030
Phase	Preclinical
Structure Type	MOL
InChI Key	BLIRUBJKPUVEHE-MRZDQBBQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.7

MW (Da)

6.29

ALogP

HBA

HBD

92.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BEAS-2B CHEMBL4296403	IC50	6.5	6.5	320.0	1
L02 CHEMBL4296457	IC50	6.26	6.26	550.0	1
HepG2 CHEMBL395	IC50	5.98	5.98	1040.0	1
A549 CHEMBL392	IC50	5.72	5.72	1910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BEAS-2B	IC50	=	320.0	nM	6.5	Antiproliferative activity against human BEAS-2B cells assessed as inhibition of...	34256125
L02	IC50	=	550.0	nM	6.26	Cytotoxicity against human L02 cells assessed as cell viability measured after 7...	34256125
HepG2	IC50	=	1040.0	nM	5.98	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34256125
A549	IC50	=	1910.0	nM	5.72	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34256125

PubMed	DOI	Target Context	# Activities
34256125	10.1016/j.ejmech.2021.113676	BEAS-2B	1
34256125	10.1016/j.ejmech.2021.113676	A549	1
34256125	10.1016/j.ejmech.2021.113676	L02	1
34256125	10.1016/j.ejmech.2021.113676	HepG2	1

Data from ChEMBL 36 via Core Engine