Compound Detail

CHEMBL4468830

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4468830
Phase	Preclinical
Structure Type	MOL
InChI Key	HMPCXZPEEFWOAA-RFTNVSRNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.7

MW (Da)

0.40

ALogP

HBA

HBD

166.1

PSA (Å²)

0.21

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
PC-3 CHEMBL390	IC50	6.0	6.0	1000.0	1
Calu-1 CHEMBL613505	IC50	5.22	5.22	6000.0	1
U-251 CHEMBL615022	IC50	5.22	5.22	6000.0	1
MCF7 CHEMBL387	IC50	5.1	5.1	8000.0	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
PC-3	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30629433
Calu-1	IC50	=	6000.0	nM	5.22	Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay	30629433
U-251	IC50	=	6000.0	nM	5.22	Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay	30629433
MCF7	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human MCF7 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