Compound Detail

CHEMBL2181557

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181557
Phase	Preclinical
Structure Type	MOL
InChI Key	QXJWNDQTQWYEMS-TYARMYJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.5

MW (Da)

1.71

ALogP

HBA

HBD

158.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.7	6.7	200.0	1
CCRF-CEM CHEMBL382	IC50	6.0	6.0	1000.0	1
HeLa CHEMBL399	IC50	5.92	5.245	1200.0	2
L1210 CHEMBL386	IC50	5.36	4.87	4400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	200.0	nM	6.7	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
CCRF-CEM	IC50	=	1000.0	nM	6.0	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
HeLa	IC50	=	1200.0	nM	5.92	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
L1210	IC50	=	4400.0	nM	5.36	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
HeLa	IC50	=	27000.0	nM	4.57	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829
L1210	IC50	=	42000.0	nM	4.38	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