Compound Detail

CHEMBL4216954

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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3cccnc3SC)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216954
Phase	Preclinical
Structure Type	MOL
InChI Key	ITGLSPJTXPIODL-PHXUYTPPSA-M
Parent Compound	CHEMBL4302899
Active Moiety	CHEMBL4302899

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

901.2

MW (Da)

7.74

ALogP

HBA

HBD

183.0

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H75N2NaO11S
MW	923.20
Aromatic Rings	1
Heavy Atoms	63
NP-Likeness	1.44

Activity Summary

IC50 6 meas. best 6.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.04	6.04	920.0	1
A549 CHEMBL392	IC50	5.81	5.81	1550.0	1
HeLa CHEMBL399	IC50	5.27	5.27	5380.0	1
SW480 CHEMBL612544	IC50	5.2	5.2	6290.0	1
4T1 CHEMBL612589	IC50	5.01	5.01	9690.0	1
MCF7 CHEMBL387	IC50	4.86	4.86	13740.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	920.0	nM	6.04	Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4...	29466777
A549	IC50	=	1550.0	nM	5.81	Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4...	29466777
HeLa	IC50	=	5380.0	nM	5.27	Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4...	29466777
SW480	IC50	=	6290.0	nM	5.2	Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ...	29466777
4T1	IC50	=	9690.0	nM	5.01	Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48...	29466777
MCF7	IC50	=	13740.0	nM	4.86	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4...	29466777

Literature References

PubMed	DOI	Target Context	# Activities
29466777	10.1016/j.ejmech.2018.02.004	4T1	1
29466777	10.1016/j.ejmech.2018.02.004	HL-60	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

Data from ChEMBL 36 via Core Engine