Compound Detail

CHEMBL2177147

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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)Oc1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177147
Phase	Preclinical
Structure Type	MOL
InChI Key	BRKCQMRLZOYJQJ-FALRYVNQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

639.6

MW (Da)

3.89

ALogP

HBA

HBD

149.4

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.58	6.58	260.0	1
L1210 CHEMBL386	IC50	6.19	5.395	650.0	2
CCRF-CEM CHEMBL382	IC50	6.05	5.275	890.0	2
HeLa CHEMBL399	IC50	5.92	5.25	1200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	260.0	nM	6.58	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
L1210	IC50	=	650.0	nM	6.19	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
CCRF-CEM	IC50	=	890.0	nM	6.05	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	=	25000.0	nM	4.6	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829
HeLa	IC50	=	26000.0	nM	4.58	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829
CCRF-CEM	IC50	=	32000.0	nM	4.5	Cytostatic activity against thymidine-kinase deficient human CEM cells after 72 ...	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