Compound Detail

CHEMBL4455327

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Oc1ccccc1-c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455327
Phase	Preclinical
Structure Type	MOL
InChI Key	DYXBPOGHFMDEDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

220.3

MW (Da)

4.21

ALogP

HBA

HBD

20.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 4.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	4.32	4.32	48000.0	1
U-87 MG CHEMBL614247	EC50	4.32	4.32	48000.0	1
U-251 CHEMBL615022	EC50	4.04	4.04	92000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	EC50	=	48000.0	nM	4.32	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	30568753
Unchecked	EC50	=	48000.0	nM	4.32	Antiproliferative activity against human U-87 MG cells assessed as inhibition of...	36206553
U-251	EC50	=	92000.0	nM	4.04	Antiproliferative activity against human U251MG cells after 72 hrs by sulforhoda...	30568753
U-251	EC50	=	92000.0	nM	4.04	Antiproliferative activity against human U-251MG cells assessed as inhibition of...	36206553

PubMed	DOI	Target Context	# Activities
30568753	10.1039/C8MD00436F	Unchecked	3
36206553	10.1021/acs.jmedchem.2c00969	Unchecked	3
30568753	10.1039/C8MD00436F	U-87 MG	1
30568753	10.1039/C8MD00436F	U-251	1
36206553	10.1021/acs.jmedchem.2c00969	U-251	1

Data from ChEMBL 36 via Core Engine