Compound Detail

CHEMBL1765593

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CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765593
Phase	Preclinical
Structure Type	MOL
InChI Key	MBMJMOODCJFAET-NLZUOQEQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

792.0

MW (Da)

3.66

ALogP

HBA

HBD

204.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C43H69NO12
MW	792.02
Aromatic Rings	0
Heavy Atoms	56
NP-Likeness	2.68

Activity Summary

IC50 17 meas. best 5.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16-F10 CHEMBL612656	IC50	5.33	5.33	4700.0	1
A549 CHEMBL392	IC50	5.28	5.28	5270.0	1
HeLa CHEMBL399	IC50	5.28	5.28	5270.0	1
A-375 CHEMBL613859	IC50	5.26	5.25	5470.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.14	4.9975	7300.0	4
MCF7 CHEMBL387	IC50	5.03	4.86	9340.0	2
HepG2 CHEMBL395	IC50	4.99	4.99	10280.0	1
SK-MEL-28 CHEMBL614919	IC50	4.91	4.91	12400.0	1
4T1 CHEMBL612589	IC50	4.79	4.79	16380.0	1
HCT-116 CHEMBL394	IC50	4.67	4.67	21560.0	1
L02 CHEMBL4296457	IC50	4.48	4.48	33210.0	1
Unchecked CHEMBL612545	IC50	4.43	4.43	37140.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16-F10	IC50	=	4700.0	nM	5.33	Cytotoxicity against mouse B16F10 cells harboring BRAF V600F mutation assessed a...	21314099
HeLa	IC50	=	5270.0	nM	5.28	Antiproliferative activity against human HeLa cells assessed as cell viability a...	26922223
A549	IC50	=	5270.0	nM	5.28	Antiproliferative activity against human A549 cells assessed as cell viability a...	26922223
A-375	IC50	=	5470.0	nM	5.26	Cytotoxicity against human A375 cells assessed as reduction in cell viability af...	31509699
A-375	IC50	=	5730.0	nM	5.24	Anticancer activity against human A375 cells expressing PDK assessed as reductio...	31509699
NON-PROTEIN TARGET	IC50	=	7300.0	nM	5.14	Cytotoxicity against human MDA1986 cells assessed as cell viability by MTS assay	21314099
NON-PROTEIN TARGET	IC50	=	8700.0	nM	5.06	Cytotoxicity against human JMAR cells assessed as cell viability by MTS assay	21314099
MCF7	IC50	=	9340.0	nM	5.03	Antiproliferative activity against human MCF7 cells assessed as cell viability a...	26922223
NON-PROTEIN TARGET	IC50	=	9920.0	nM	5.0	Antiproliferative activity against human HL60 cells assessed as cell viability a...	26922223
HepG2	IC50	=	10280.0	nM	4.99	Antiproliferative activity against human HepG2 cells assessed as cell viability ...	26922223
SK-MEL-28	IC50	=	12400.0	nM	4.91	Cytotoxicity against human SK-MEL-28 cells harboring BRAF V600F/PTEN mutation as...	21314099
NON-PROTEIN TARGET	IC50	=	16020.0	nM	4.79	Antiproliferative activity against human HCT116 cells assessed as cell viability...	26922223
4T1	IC50	=	16380.0	nM	4.79	Anticancer activity against mouse 4T1 cells expressing PDK assessed as reduction...	31509699
MCF7	IC50	=	20430.0	nM	4.69	Anticancer activity against human MCF7 cells overexpressing PDK assessed as redu...	31509699
HCT-116	IC50	=	21560.0	nM	4.67	Anticancer activity against human HCT116 cells expressing PDK assessed as reduct...	31509699
L02	IC50	=	33210.0	nM	4.48	Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft...	31509699
Unchecked	IC50	=	37140.0	nM	4.43	Cytotoxicity against human HBMEC cells assessed as reduction in cell viability a...	31509699

Literature References

PubMed	DOI	Target Context	# Activities
31509699	10.1021/acs.jmedchem.9b00644	MCF7	16
21314099	10.1021/np100702p	NON-PROTEIN TARGET	4
31509699	10.1021/acs.jmedchem.9b00644	4T1	3
21314099	10.1021/np100702p	B16-F10	2
21314099	10.1021/np100702p	SK-MEL-28	2
26922223	10.1016/j.ejmech.2015.12.034	NON-PROTEIN TARGET	2
31509699	10.1021/acs.jmedchem.9b00644	A-375	2
31509699	10.1021/acs.jmedchem.9b00644	ADMET	2
26922223	10.1016/j.ejmech.2015.12.034	MCF7	1
26922223	10.1016/j.ejmech.2015.12.034	HeLa	1
26922223	10.1016/j.ejmech.2015.12.034	A549	1
26922223	10.1016/j.ejmech.2015.12.034	HepG2	1
31509699	10.1021/acs.jmedchem.9b00644	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
31509699	10.1021/acs.jmedchem.9b00644	HCT-116	1
31509699	10.1021/acs.jmedchem.9b00644	Unchecked	1
31509699	10.1021/acs.jmedchem.9b00644	L02	1

Data from ChEMBL 36 via Core Engine