Compound Detail

CHEMBL2046836

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COC(=O)[C@H](C)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	CHEMBL2046836
Phase	Preclinical
Structure Type	MOL
InChI Key	MAJRXOIKRQADHG-UBHLZDRJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

487.4

MW (Da)

0.68

ALogP

HBA

HBD

158.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H23FN3O9P
MW	487.38
Aromatic Rings	2
Heavy Atoms	33
NP-Likeness	0.16

Activity Summary

IC50 17 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.4	7.4	40.0	1
HeLa CHEMBL399	IC50	6.55	5.5033	280.0	3
CCRF-CEM CHEMBL382	IC50	6.16	5.31	700.0	2
L1210 CHEMBL386	IC50	6.06	5.225	870.0	2
A2780 CHEMBL614004	IC50	5.62	5.62	2400.0	1
KB CHEMBL398	IC50	4.75	4.75	18000.0	1
HepG2 CHEMBL395	IC50	4.59	4.59	25930.0	1
MCF7 CHEMBL387	IC50	4.54	4.305	29100.0	2
A549 CHEMBL392	IC50	4.44	4.3	35950.0	2
ADMET CHEMBL612558	IC50	4.37	4.355	43070.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	40.0	nM	7.4	Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting	21892829
HeLa	IC50	=	280.0	nM	6.55	Cytostatic activity against human HeLa cells after 72 hrs by cell counting	21892829
CCRF-CEM	IC50	=	700.0	nM	6.16	Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting	21892829
L1210	IC50	=	870.0	nM	6.06	Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte...	21892829
A2780	IC50	=	2400.0	nM	5.62	Cytotoxicity against human A2780 cells after 5 days by MTT assay	22738636
HeLa	IC50	=	4700.0	nM	5.33	Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72...	21892829
KB	IC50	=	18000.0	nM	4.75	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	23500.0	nM	4.63	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
HepG2	IC50	=	25930.0	nM	4.59	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	27073055
MCF7	IC50	=	29100.0	nM	4.54	Cytotoxicity against human MCF7cells after 72 hrs by SRB assay	27073055
CCRF-CEM	IC50	=	35000.0	nM	4.46	Cytostatic activity against thymidine-kinase deficient human CEM cells after 72 ...	21892829
A549	IC50	=	35950.0	nM	4.44	Cytotoxicity against human A549 cells after 48 hrs measured by MTT assay	34734726
L1210	IC50	=	41000.0	nM	4.39	Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4...	21892829
ADMET	IC50	=	43070.0	nM	4.37	Cytotoxicity against HDF cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	45600.0	nM	4.34	Cytotoxicity against thymidine kinase-deficient mouse LMTK cells after 5 days by...	22738636
A549	IC50	=	69490.0	nM	4.16	Cytotoxicity against human A549 cells after 24 hrs measured by MTT assay	34734726
MCF7	IC50	=	84760.0	nM	4.07	Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferati...	34734726

Literature References

PubMed	DOI	Target Context	# Activities
21892829	10.1021/jm200815w	L1210	4
21892829	10.1021/jm200815w	HeLa	3
21892829	10.1021/jm200815w	CCRF-CEM	2
34734726	10.1021/acs.jmedchem.1c01490	MCF7	2
34734726	10.1021/acs.jmedchem.1c01490	A549	2
22738636	10.1016/j.bmcl.2012.06.011	A2780	1
22738636	10.1016/j.bmcl.2012.06.011	ADMET	1
21892829	10.1021/jm200815w	Unchecked	1
27073055	10.1016/j.bmc.2016.04.003	MCF7	1
27073055	10.1016/j.bmc.2016.04.003	KB	1
27073055	10.1016/j.bmc.2016.04.003	HeLa	1
27073055	10.1016/j.bmc.2016.04.003	HepG2	1
27073055	10.1016/j.bmc.2016.04.003	ADMET	1

Data from ChEMBL 36 via Core Engine