Compound Detail

CHEMBL5440368

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COc1cc(C#N)cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5440368
Phase	Preclinical
Structure Type	MOL
InChI Key	FIIPMMWSJXAKAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.8

MW (Da)

3.24

ALogP

HBA

HBD

71.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.54	6.11	290.0	2
MDA-MB-468 CHEMBL614335	IC50	6.43	6.43	370.0	1
BT-549 CHEMBL614072	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	290.0	nM	6.54	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	37452764
MDA-MB-468	IC50	=	370.0	nM	6.43	Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition...	37452764
BT-549	IC50	=	680.0	nM	6.17	Antiproliferative activity against human BT-549 cells assessed as inhibition of ...	37452764
MDA-MB-231	IC50	=	2090.0	nM	5.68	Induction of ferroptosis in human MDA-MB-231 cells assessed as cell viability in...	37452764

PubMed	DOI	Target Context	# Activities
37452764	10.1021/acs.jmedchem.3c00967	MDA-MB-231	2
37452764	10.1021/acs.jmedchem.3c00967	MDA-MB-468	1
37452764	10.1021/acs.jmedchem.3c00967	BT-549	1
37452764	10.1021/acs.jmedchem.3c00967	Unchecked	1
37452764	10.1021/acs.jmedchem.3c00967	Phospholipid hydroperoxide glutathione peroxidase GPX4	1

Data from ChEMBL 36 via Core Engine