Compound Detail

CHEMBL2181369

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CC(C)[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181369
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXHJBKWNQWQRLR-TVHJAZMJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.6

MW (Da)

4.17

ALogP

HBA

HBD

158.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.17	5.37	670.0	2
CCRF-CEM CHEMBL382	IC50	6.1	5.22	800.0	2
Unchecked CHEMBL612545	IC50	5.92	5.92	1200.0	1
L1210 CHEMBL386	IC50	5.89	5.175	1290.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	670.0	nM	6.17	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
CCRF-CEM	IC50	=	800.0	nM	6.1	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
Unchecked	IC50	=	1200.0	nM	5.92	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
L1210	IC50	=	1290.0	nM	5.89	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	=	35000.0	nM	4.46	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829
CCRF-CEM	IC50	=	46000.0	nM	4.34	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