Compound Detail

CHEMBL5397397

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COc1ccc([C@H]2[C@H](COC(=O)c3ccc(C(=O)O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5397397
Phase	Preclinical
Structure Type	MOL
InChI Key	XUANTVDRXBBKKU-CYFREDJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

537.5

MW (Da)

3.69

ALogP

HBA

HBD

141.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.49	6.49	326.0	1
HCT-116 CHEMBL394	IC50	6.4	6.4	397.0	1
U-87 MG CHEMBL614247	IC50	6.37	6.37	432.0	1
BE(2)-C CHEMBL4483229	IC50	6.11	6.11	776.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	326.0	nM	6.49	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	37563016
HCT-116	IC50	=	397.0	nM	6.4	Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M...	37563016
U-87 MG	IC50	=	432.0	nM	6.37	Antiproliferative activity against human U-87 MG cells incubated for 48 hrs by M...	37563016
BE(2)-C	IC50	=	776.0	nM	6.11	Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ...	37563016

PubMed	DOI	Target Context	# Activities
37563016	10.1016/j.bmc.2023.117437	BE(2)-C	1
37563016	10.1016/j.bmc.2023.117437	A549	1
37563016	10.1016/j.bmc.2023.117437	U-87 MG	1
37563016	10.1016/j.bmc.2023.117437	HCT-116	1

Data from ChEMBL 36 via Core Engine