Compound Detail

CHEMBL457949

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CC1(C)C=Cc2c(cc3oc4c(O)cccc4c(=O)c3c2O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457949
Phase	Preclinical
Structure Type	MOL
InChI Key	NHNIESSJWQBRJW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.3

MW (Da)

3.54

ALogP

HBA

HBD

79.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.57	5.57	2700.0	1
HeLa CHEMBL399	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	2700.0	nM	5.57	Antiproliferative activity against human HL60 cells after 48 hrs by CCK8 assay	29475587
HeLa	IC50	=	26000.0	nM	4.58	Antiproliferative activity against human HeLa cells after 48 hrs by CCK8 assay	29475587

PubMed	DOI	Target Context	# Activities
11170668	10.1021/np000406p	HSC-2	2
12932139	10.1021/np030024u	Aspergillus fumigatus	2
11170668	10.1021/np000406p	ADMET	1
12932139	10.1021/np030024u	Candida albicans	1
12932139	10.1021/np030024u	Candida parapsilosis	1
12932139	10.1021/np030024u	Nakaseomyces glabratus	1
12932139	10.1021/np030024u	Pichia kudriavzevii	1
12932139	10.1021/np030024u	Aspergillus nidulans	1
12932139	10.1021/np030024u	Cryptococcus neoformans	1
22014830	10.1016/j.bmcl.2011.09.088	Bacillus subtilis	1
29128163	10.1016/j.bmc.2017.10.043	L6	1
29475587	10.1016/j.bmcl.2018.02.022	HeLa	1
29475587	10.1016/j.bmcl.2018.02.022	NIH3T3	1
29475587	10.1016/j.bmcl.2018.02.022	Unchecked	1
29475587	10.1016/j.bmcl.2018.02.022	HL-60	1

Data from ChEMBL 36 via Core Engine