Compound Detail

CHEMBL1170651

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C[C@H]1[C@H](OC(=O)CCC(=O)NCCCNC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1170651
Phase	Preclinical
Structure Type	MOL
InChI Key	LFHWYSZIJAFLOH-UPUGBVAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

807.0

MW (Da)

4.67

ALogP

HBA

HBD

184.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C41H62N2O14
MW	806.95
Aromatic Rings	0
Heavy Atoms	57
NP-Likeness	1.28

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.7	6.7	200.0	1
ADR5000 cell line CHEMBL614266	IC50	6.7	6.7	200.0	1
CCRF-CEM CHEMBL382	IC50	5.92	5.92	1200.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADR5000 cell line	IC50	=	200.0	nM	6.7	Cytotoxicity against human CEM/ADR5000 by XTT assay	20527917
NON-PROTEIN TARGET	IC50	=	200.0	nM	6.7	Cytotoxicity against human CEM/ADR5000 by CCK-8 assay	22884578
CCRF-CEM	IC50	=	1200.0	nM	5.92	Cytotoxicity against human CCRF-CEM by XTT assay	20527917
CCRF-CEM	IC50	=	1200.0	nM	5.92	Cytotoxicity against human CCRF-CEM cells by CCK-8 assay	22884578

Literature References

PubMed	DOI	Target Context	# Activities
20527917	10.1021/jm100404t	ADR5000 cell line	4
22884578	10.1016/j.bmc.2012.07.015	CCRF-CEM	2
20527917	10.1021/jm100404t	CCRF-CEM	1
22884578	10.1016/j.bmc.2012.07.015	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine