Compound Detail

CHEMBL4531157

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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@H](O)[C@]6(O)O[C@@H]5C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4531157
Phase	Preclinical
Structure Type	MOL
InChI Key	NXCIXUFRIWJEEC-GDEDDINRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.6

MW (Da)

0.97

ALogP

HBA

HBD

152.0

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.52	6.52	300.0	1
Calu-1 CHEMBL613505	IC50	5.85	5.85	1400.0	1
MCF7 CHEMBL387	IC50	5.75	5.75	1800.0	1
PC-3 CHEMBL390	IC50	5.5	5.5	3200.0	1
U-251 CHEMBL615022	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	300.0	nM	6.52	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30629433
Calu-1	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay	30629433
MCF7	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30629433
PC-3	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30629433
U-251	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay	30629433

PubMed	DOI	Target Context	# Activities
30629433	10.1021/acs.jnatprod.8b00630	PC-3	1
30629433	10.1021/acs.jnatprod.8b00630	HeLa	1
30629433	10.1021/acs.jnatprod.8b00630	MCF7	1
30629433	10.1021/acs.jnatprod.8b00630	Calu-1	1
30629433	10.1021/acs.jnatprod.8b00630	U-251	1

Data from ChEMBL 36 via Core Engine