Compound Detail

CHEMBL5571170

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Oc1ccc(-c2[nH]nc(-c3ccc(Cl)cc3)c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571170
Phase	Preclinical
Structure Type	MOL
InChI Key	XHJJFKLFMMWFIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.7

MW (Da)

3.81

ALogP

HBA

HBD

69.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 6 meas. best 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	EC50	8.07	7.82	8.6	3
BJ CHEMBL614358	EC50	7.95	7.95	11.3	1
H9c2 CHEMBL614576	EC50	7.36	7.36	43.3	1
786-0 CHEMBL613102	EC50	7.05	7.05	89.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	EC50	=	8.6	nM	8.07	Anti-ferroptotic activity in human HT-1080 cells assessed as cell viability incu...	37950965
HT-1080	EC50	=	8.6	nM	8.07	Anti-ferroptotic activity against RSL3 induced ferroptosis in human HT-1080 cell...	37950965
BJ	EC50	=	11.3	nM	7.95	Anti-ferroptotic activity against RSL3 induced ferroptosis in human BJ cells ass...	37950965
H9c2	EC50	=	43.3	nM	7.36	Anti-ferroptotic activity against RSL3 induced ferroptosis in rat H9c2 cells ass...	37950965
HT-1080	EC50	=	48.3	nM	7.32	Anti-ferroptotic activity against imidazole ketone erastin (IKE) induced ferropt...	37950965
786-0	EC50	=	89.7	nM	7.05	Anti-ferroptotic activity against RSL3 induced ferroptosis in human 786-0 cells ...	37950965

PubMed	DOI	Target Context	# Activities
37950965	10.1016/j.ejmech.2023.115913	786-0	7
37950965	10.1016/j.ejmech.2023.115913	No relevant target	6
37950965	10.1016/j.ejmech.2023.115913	HT-1080	5
37950965	10.1016/j.ejmech.2023.115913	BJ	1
37950965	10.1016/j.ejmech.2023.115913	H9c2	1

Data from ChEMBL 36 via Core Engine