Compound Detail

CHEMBL5431847

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COc1ccc([C@H]2[C@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5431847
Phase	Preclinical
Structure Type	MOL
InChI Key	FVPHAVHKEUKISB-UPCLLVRISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

3.89

ALogP

HBA

HBD

115.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.33	6.33	464.0	1
A549 CHEMBL392	IC50	5.11	5.11	7816.0	1
BE(2)-C CHEMBL4483229	IC50	5.11	5.11	7689.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	464.0	nM	6.33	Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M...	37563016
BE(2)-C	IC50	=	7689.0	nM	5.11	Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ...	37563016
A549	IC50	=	7816.0	nM	5.11	Antiproliferative activity against human A549 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