Compound Detail

CHEMBL504910

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C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504910
Phase	Preclinical
Structure Type	MOL
InChI Key	VSLWNSSUMFSGFF-IFSNGKJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.5

MW (Da)

0.77

ALogP

HBA

HBD

138.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 6.3

Kd 1 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SF-268 CHEMBL613977	IC50	6.3	6.3	500.0	1
MCF7 CHEMBL387	IC50	6.22	6.22	600.0	1
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	6.2	6.2	630.0	1
Zinc finger protein GLI1 CHEMBL5461	IC50	6.16	6.16	700.0	1
PC-3 CHEMBL390	IC50	6.0	6.0	1000.0	1
NCI-H460 CHEMBL396	IC50	6.0	6.0	1000.0	1
Leishmania amazonensis CHEMBL612877	IC50	5.85	5.85	1400.0	1
HT-1080 CHEMBL614580	IC50	5.62	5.62	2410.0	1
WI-38 CHEMBL614391	IC50	5.46	5.46	3500.0	1
RAW264.7 CHEMBL612557	IC50	5.1	5.1	7900.0	1
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	Kd	4.82	4.82	15300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SF-268	IC50	=	500.0	nM	6.3	Cytotoxicity against human SF-268 cells assessed as cell growth inhibition measu...	33586438
MCF7	IC50	=	600.0	nM	6.22	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure...	33586438
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	630.0	nM	6.2	Inhibition of C-terminal His6-tagged IDH1 R132H mutant (unknown origin) expresse...	33735687
Zinc finger protein GLI1	IC50	=	700.0	nM	6.16	Inhibition of GLI1 (unknown origin) transcriptional activity	36332550
PC-3	IC50	=	1000.0	nM	6.0	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	33586438
NCI-H460	IC50	=	1000.0	nM	6.0	Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition mea...	33586438
Leishmania amazonensis	IC50	=	1400.0	nM	5.85	Antileishmanial activity against Leishmania amazonensis promastigotes assessed a...	30342363
HT-1080	IC50	=	2410.0	nM	5.62	Antiproliferative activity against human HT-1080 cells assessed as reduction in ...	33735687
WI-38	IC50	=	3500.0	nM	5.46	Cytotoxicity against human WI-38 cells assessed as cell growth inhibition measur...	33586438
RAW264.7	IC50	=	7900.0	nM	5.1	Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-stimul...	35608269
Isocitrate dehydrogenase [NADP] cytoplasmic	Kd	=	15300.0	nM	4.82	Binding affinity to C-terminal His6-tagged IDH1 R132H mutant (unknown origin) ex...	33735687

PubMed	DOI	Target Context	# Activities
33735687	10.1016/j.bmc.2021.116095	HT-1080	9
33735687	10.1016/j.bmc.2021.116095	Isocitrate dehydrogenase [NADP] cytoplasmic	8
35608269	10.1021/acs.jnatprod.2c00101	RAW264.7	2
30342363	10.1016/j.ejmech.2018.10.022	Leishmania amazonensis	1
33586438	10.1021/acs.jnatprod.0c00380	PC-3	1
33586438	10.1021/acs.jnatprod.0c00380	MCF7	1
33586438	10.1021/acs.jnatprod.0c00380	NCI-H460	1
33586438	10.1021/acs.jnatprod.0c00380	SF-268	1
33586438	10.1021/acs.jnatprod.0c00380	WI-38	1
35608269	10.1021/acs.jnatprod.2c00101	A549	1
35608269	10.1021/acs.jnatprod.2c00101	HepG2	1
35608269	10.1021/acs.jnatprod.2c00101	MCF7	1
35608269	10.1021/acs.jnatprod.2c00101	SGC-7901	1
35608269	10.1021/acs.jnatprod.2c00101	L02	1
36332550	10.1016/j.ejmech.2022.114867	Zinc finger protein GLI1	1
38117981	10.1021/acs.jnatprod.3c00613	Solute carrier family 2, facilitated glucose transporter member 1	1

Data from ChEMBL 36 via Core Engine