Compound Detail

CHEMBL470901

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL470901
Phase	Preclinical
Structure Type	MOL
InChI Key	VABLCTVAHNWADM-YNSXNBMNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

1.88

ALogP

HBA

HBD

151.0

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.08	5.08	8400.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	9900.0	1
U-251 CHEMBL615022	IC50	4.9	4.9	12500.0	1
CHO CHEMBL613853	IC50	4.55	4.54	28000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	8400.0	nM	5.08	Cytotoxicity against mouse L1210 ATCC CCL 219 cells after 48 hrs by MTT assay	18558490
MCF7	IC50	=	9900.0	nM	5.0	Cytotoxicity against human MCF7 ATCC HTB 22 cells after 72 hrs by MTT assay	18558490
U-251	IC50	=	12500.0	nM	4.9	Cytotoxicity against human U251 RCB 0641 cells after 72 hrs by MTT assay	18558490
CHO	IC50	=	28000.0	nM	4.55	Cytotoxicity against polyamine transport-deficient mutant CHO cells after 48 hrs...	18558490
CHO	IC50	=	29300.0	nM	4.53	Cytotoxicity against CHO cells after 48 hrs by MTT assay	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