Compound Detail

CHEMBL2181566

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CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181566
Phase	Preclinical
Structure Type	MOL
InChI Key	MQBGVILUUXJFCV-BNTXDFHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.5

MW (Da)

2.22

ALogP

HBA

HBD

158.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.55	7.55	28.0	1
L1210 CHEMBL386	IC50	7.02	6.73	95.0	2
HeLa CHEMBL399	IC50	6.66	6.105	220.0	2
CCRF-CEM CHEMBL382	IC50	6.6	6.2	250.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	28.0	nM	7.55	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
L1210	IC50	=	95.0	nM	7.02	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
HeLa	IC50	=	220.0	nM	6.66	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
CCRF-CEM	IC50	=	250.0	nM	6.6	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
L1210	IC50	=	360.0	nM	6.44	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829
CCRF-CEM	IC50	=	1600.0	nM	5.8	Cytostatic activity against thymidine-kinase deficient human CEM cells after 72 ...	21892829
HeLa	IC50	=	2800.0	nM	5.55	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829

PubMed	DOI	Target Context	# Activities
21892829	10.1021/jm200815w	ADMET	5
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