Compound Detail

CHEMBL4218733

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CCCCCOC(=O)N[C@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218733
Phase	Preclinical
Structure Type	MOL
InChI Key	JJXZRSBHGXMIHL-LTGZNKCDSA-M
Parent Compound	CHEMBL4302564
Active Moiety	CHEMBL4302564

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

864.2

MW (Da)

8.11

ALogP

HBA

HBD

179.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C48H80NNaO12
MW	886.15
Aromatic Rings	0
Heavy Atoms	61
NP-Likeness	1.77

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.43	6.43	370.0	1
A549 CHEMBL392	IC50	6.15	6.15	710.0	1
4T1 CHEMBL612589	IC50	5.84	5.84	1460.0	1
SMMC-7721 CHEMBL613831	IC50	5.59	5.59	2540.0	1
SW480 CHEMBL612544	IC50	5.57	5.57	2710.0	1
HeLa CHEMBL399	IC50	5.56	5.56	2770.0	1
MCF7 CHEMBL387	IC50	5.26	5.26	5430.0	1
BEAS-2B CHEMBL4296403	IC50	5.1	5.1	8020.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	370.0	nM	6.43	Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4...	29466777
A549	IC50	=	710.0	nM	6.15	Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4...	29466777
4T1	IC50	=	1460.0	nM	5.84	Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48...	29466777
SMMC-7721	IC50	=	2540.0	nM	5.59	Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft...	29466777
SW480	IC50	=	2710.0	nM	5.57	Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ...	29466777
HeLa	IC50	=	2770.0	nM	5.56	Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4...	29466777
MCF7	IC50	=	5430.0	nM	5.26	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4...	29466777
BEAS-2B	IC50	=	8020.0	nM	5.1	Cytotoxicity against human BEAS2B cells assessed as cell growth inhibition after...	29466777

Literature References

PubMed	DOI	Target Context	# Activities
29466777	10.1016/j.ejmech.2018.02.004	HL-60	1
29466777	10.1016/j.ejmech.2018.02.004	4T1	1
29466777	10.1016/j.ejmech.2018.02.004	A549	1
29466777	10.1016/j.ejmech.2018.02.004	HeLa	1
29466777	10.1016/j.ejmech.2018.02.004	MCF7	1
29466777	10.1016/j.ejmech.2018.02.004	SW480	1
29466777	10.1016/j.ejmech.2018.02.004	SMMC-7721	1
29466777	10.1016/j.ejmech.2018.02.004	BEAS-2B	1

Data from ChEMBL 36 via Core Engine