Compound Detail

CHEMBL4469905

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CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@H]65)C(=O)[C@H]2[C@@H]43)[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469905
Phase	Preclinical
Structure Type	MOL
InChI Key	NQFJAFJMOUIAAX-MYSPOGDCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.7

MW (Da)

4.61

ALogP

HBA

HBD

88.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein phosphatase S CHEMBL2396508	IC50	5.35	5.35	4500.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	5.22	5.22	6000.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.06	5.06	8700.0	1
NCI-H460 CHEMBL396	IC50	4.92	4.92	12000.0	1
MDA-MB-231 CHEMBL400	IC50	4.92	4.92	12000.0	1
HCT-116 CHEMBL394	IC50	4.82	4.82	15000.0	1
MDA-MB-435 CHEMBL614697	IC50	4.8	4.8	16000.0	1
PC-3 CHEMBL390	IC50	4.66	4.66	22000.0	1
SNB-19 CHEMBL614164	IC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein phosphatase S	IC50	=	4500.0	nM	5.35	Inhibition of human PTPsigma	38427823
M-phase inducer phosphatase 2	IC50	=	6000.0	nM	5.22	Inhibition of human CDC25B	38427823
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	8700.0	nM	5.06	Inhibition of human PTP1B	38427823
MDA-MB-231	IC50	=	12000.0	nM	4.92	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i...	31251621
NCI-H460	IC50	=	12000.0	nM	4.92	Cytotoxicity in human NCI-H460 cells assessed as reduction in cell viability inc...	31251621
HCT-116	IC50	=	15000.0	nM	4.82	Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incub...	31251621
MDA-MB-435	IC50	=	16000.0	nM	4.8	Cytotoxicity in human MDA-MB-435 cells assessed as reduction in cell viability i...	31251621
PC-3	IC50	=	22000.0	nM	4.66	Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubate...	31251621
SNB-19	IC50	=	29000.0	nM	4.54	Cytotoxicity in human SNB19 cells assessed as reduction in cell viability incuba...	31251621

PubMed	DOI	Target Context	# Activities
38427823	10.1021/acs.jnatprod.3c00984	Staphylococcus aureus	2
38427823	10.1021/acs.jnatprod.3c00984	Dual specificity protein phosphatase 3	1
38427823	10.1021/acs.jnatprod.3c00984	Candida albicans	1
38427823	10.1021/acs.jnatprod.3c00984	Paracidovorax citrulli	1
38427823	10.1021/acs.jnatprod.3c00984	Pseudomonas aeruginosa	1
38427823	10.1021/acs.jnatprod.3c00984	Micrococcus luteus	1
38427823	10.1021/acs.jnatprod.3c00984	Streptococcus iniae	1
38427823	10.1021/acs.jnatprod.3c00984	Bacillus amyloliquefaciens	1
38427823	10.1021/acs.jnatprod.3c00984	Streptococcus agalactiae	1
38427823	10.1021/acs.jnatprod.3c00984	Bacillus subtilis	1
38427823	10.1021/acs.jnatprod.3c00984	Escherichia coli	1
31251621	10.1021/acs.jnatprod.8b00918	MDA-MB-231	1
38427823	10.1021/acs.jnatprod.3c00984	Receptor-type tyrosine-protein phosphatase S	1
38427823	10.1021/acs.jnatprod.3c00984	Receptor-type tyrosine-protein phosphatase F	1
38427823	10.1021/acs.jnatprod.3c00984	M-phase inducer phosphatase 2	1
38427823	10.1021/acs.jnatprod.3c00984	Tyrosine-protein phosphatase non-receptor type 1	1
31251621	10.1021/acs.jnatprod.8b00918	PC-3	1
31251621	10.1021/acs.jnatprod.8b00918	NCI-H460	1
31251621	10.1021/acs.jnatprod.8b00918	HCT-116	1
31251621	10.1021/acs.jnatprod.8b00918	SNB-19	1

Data from ChEMBL 36 via Core Engine