Compound Detail

CHEMBL2181561

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CCCCCOC(=O)[C@H](CCSC)NP(=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	CHEMBL2181561
Phase	Preclinical
Structure Type	MOL
InChI Key	OBWKKVUYLHAZDR-LAUHIITESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

603.6

MW (Da)

2.97

ALogP

HBA

HBD

158.2

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.89	6.89	130.0	1
HeLa CHEMBL399	IC50	6.82	5.985	150.0	2
CCRF-CEM CHEMBL382	IC50	6.46	5.675	350.0	2
L1210 CHEMBL386	IC50	6.39	6.025	410.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	130.0	nM	6.89	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
HeLa	IC50	=	150.0	nM	6.82	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
CCRF-CEM	IC50	=	350.0	nM	6.46	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
L1210	IC50	=	410.0	nM	6.39	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
L1210	IC50	=	2200.0	nM	5.66	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829
HeLa	IC50	=	7100.0	nM	5.15	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829
CCRF-CEM	IC50	=	13000.0	nM	4.89	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