Compound Detail

CHEMBL77818

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CCNC[C@@H](O)CNCCCNC[C@H](O)CNCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL77818
Phase	Preclinical
Structure Type	MOL
InChI Key	IGWCSSDHSMRHNW-CHWSQXEVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.4

MW (Da)

-1.50

ALogP

HBA

HBD

88.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Ki 2 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.7	5.61	2000.0	4
L1210 CHEMBL386	Ki	5.17	4.67	6800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	2000.0	nM	5.7	Inhibitory concentration of compound against the growth of the L1210 cell line a...	11448227
L1210	IC50	=	2000.0	nM	5.7	Growth uM after 96 hours	10649978
L1210	IC50	=	3000.0	nM	5.52	Inhibitory concentration of compound against the growth of the L1210 cell line a...	11448227
L1210	IC50	=	3000.0	nM	5.52	Growth uM after 48 hours	10649978
L1210	Ki	=	6800.0	nM	5.17	Inhibition of transport of [3H]spermidine in L1210 cells	11448227
L1210	Ki	=	68000.0	nM	4.17	Ki was estimated by competitive inhibition of [3H]SPD transport by L1210 cells	10649978

PubMed	DOI	Target Context	# Activities
11448227	10.1021/jm000532q	L1210	11
10649978	10.1021/jm990375z	L1210	9
11448227	10.1021/jm000532q	Unchecked	3
11448227	10.1021/jm000532q	Ornithine decarboxylase	1
11448227	10.1021/jm000532q	Spermidine/spermine N(1)-acetyltransferase (SAT)	1
10649978	10.1021/jm990375z	Ornithine decarboxylase	1
10649978	10.1021/jm990375z	S-adenosylmethionine decarboxylase proenzyme	1
10649978	10.1021/jm990375z	Unchecked	1

Data from ChEMBL 36 via Core Engine