Compound Detail

CHEMBL4437459

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O=c1c2ccccc2c(=O)c2c1oc1c(=O)c3ccccc3c(=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437459
Phase	Preclinical
Structure Type	MOL
InChI Key	HZPLXBSZHIHWRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.3

MW (Da)

2.21

ALogP

HBA

HBD

81.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.16	7.16	70.0	1
B16 CHEMBL381	IC50	6.75	6.75	180.0	1
Malme-3M CHEMBL614021	IC50	5.96	5.96	1110.0	1
SK-MEL-28 CHEMBL614919	IC50	5.46	5.46	3470.0	1
HCT-116 CHEMBL394	IC50	5.39	5.39	4080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	70.0	nM	7.16	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	36126897
B16	IC50	=	180.0	nM	6.75	Antiproliferative activity against mouse B16 cells assessed as inhibition of cel...	36126897
Malme-3M	IC50	=	1110.0	nM	5.96	Cytotoxicity against human MALME-3M cells after 72 hrs by MTT assay	30783501
SK-MEL-28	IC50	=	3470.0	nM	5.46	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay	30783501
HCT-116	IC50	=	4080.0	nM	5.39	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	30783501

PubMed	DOI	Target Context	# Activities
36126897	10.1016/j.bmcl.2022.128992	HL-60	7
30783501	10.1021/acsmedchemlett.8b00391	SK-MEL-28	1
30783501	10.1021/acsmedchemlett.8b00391	Malme-3M	1
30783501	10.1021/acsmedchemlett.8b00391	No relevant target	1
30783501	10.1021/acsmedchemlett.8b00391	HCT-116	1
36126897	10.1016/j.bmcl.2022.128992	B16	1

Data from ChEMBL 36 via Core Engine