Compound Detail

CHEMBL470280

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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCNCCCCNCCCN)C(=O)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL470280
Phase	Preclinical
Structure Type	MOL
InChI Key	OOYIOROCYGSJDF-IHHLNYCESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.6

MW (Da)

1.86

ALogP

HBA

HBD

163.0

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-251 CHEMBL615022	IC50	5.36	5.36	4400.0	1
MCF7 CHEMBL387	IC50	4.95	4.95	11200.0	1
L1210 CHEMBL386	IC50	4.82	4.82	15300.0	1
CHO CHEMBL613853	IC50	4.32	4.275	48000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-251	IC50	=	4400.0	nM	5.36	Cytotoxicity against human U251 RCB 0641 cells after 72 hrs by MTT assay	18558490
MCF7	IC50	=	11200.0	nM	4.95	Cytotoxicity against human MCF7 ATCC HTB 22 cells after 72 hrs by MTT assay	18558490
L1210	IC50	=	15300.0	nM	4.82	Cytotoxicity against mouse L1210 ATCC CCL 219 cells after 48 hrs by MTT assay	18558490
CHO	IC50	=	48000.0	nM	4.32	Cytotoxicity against CHO cells after 48 hrs by MTT assay	18558490
CHO	IC50	=	59000.0	nM	4.23	Cytotoxicity against polyamine transport-deficient mutant CHO cells after 48 hrs...	18558490

PubMed	DOI	Target Context	# Activities
18558490	10.1016/j.bmc.2008.05.069	CHO	2
18558490	10.1016/j.bmc.2008.05.069	L1210	1
18558490	10.1016/j.bmc.2008.05.069	NON-PROTEIN TARGET	1
18558490	10.1016/j.bmc.2008.05.069	DU-145	1
18558490	10.1016/j.bmc.2008.05.069	MCF7	1
18558490	10.1016/j.bmc.2008.05.069	K562	1
18558490	10.1016/j.bmc.2008.05.069	U-251	1

Data from ChEMBL 36 via Core Engine