Compound Detail

CHEMBL2181563

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O=C(OCc1ccccc1)[C@@H]1CCCN1P(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181563
Phase	Preclinical
Structure Type	MOL
InChI Key	PIYSRZGSFNSUQD-FJVAWPGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.5

MW (Da)

2.74

ALogP

HBA

HBD

149.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.46	6.46	350.0	1
CCRF-CEM CHEMBL382	IC50	6.01	5.28	980.0	2
HeLa CHEMBL399	IC50	5.96	5.33	1100.0	2
L1210 CHEMBL386	IC50	4.75	4.63	18000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	350.0	nM	6.46	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
CCRF-CEM	IC50	=	980.0	nM	6.01	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
HeLa	IC50	=	1100.0	nM	5.96	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
L1210	IC50	=	18000.0	nM	4.75	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
HeLa	IC50	=	20000.0	nM	4.7	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829
CCRF-CEM	IC50	=	28000.0	nM	4.55	Cytostatic activity against thymidine-kinase deficient human CEM cells after 72 ...	21892829
L1210	IC50	=	31000.0	nM	4.51	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829

PubMed	DOI	Target Context	# Activities
21892829	10.1021/jm200815w	L1210	3
21892829	10.1021/jm200815w	HeLa	2
21892829	10.1021/jm200815w	CCRF-CEM	2
21892829	10.1021/jm200815w	Unchecked	1

Data from ChEMBL 36 via Core Engine