Compound Detail

CHEMBL2181375

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CSCC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181375
Phase	Preclinical
Structure Type	MOL
InChI Key	MCZYOHGFKATANK-FALRYVNQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

673.7

MW (Da)

4.14

ALogP

HBA

HBD

158.2

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.27	7.27	54.0	1
HeLa CHEMBL399	IC50	7.06	6.07	87.0	2
CCRF-CEM CHEMBL382	IC50	6.72	5.84	190.0	2
L1210 CHEMBL386	IC50	6.7	6.21	200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	54.0	nM	7.27	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
HeLa	IC50	=	87.0	nM	7.06	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
CCRF-CEM	IC50	=	190.0	nM	6.72	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
L1210	IC50	=	200.0	nM	6.7	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
L1210	IC50	=	1900.0	nM	5.72	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829
HeLa	IC50	=	8300.0	nM	5.08	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829
CCRF-CEM	IC50	=	11000.0	nM	4.96	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