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Compound Detail

CHEMBL4084001

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CSc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084001
Phase Preclinical
Structure Type MOL
InChI Key XYDBUVLKGXAXGU-WPPLYIOHSA-M
Parent Compound CHEMBL4116992
Active Moiety CHEMBL4116992
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
1.10
ALogP
10
HBA
4
HBD
147.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3NaO7PS2
MW 455.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.07

Activity Summary

IC50 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.96 6.925 110.0 2
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1
HL-60
CHEMBL383
 IC50 6.47 6.47 340.0 1
K562
CHEMBL385
 IC50 6.41 6.41 390.0 1
HepG2
CHEMBL395
 IC50 6.27 6.27 540.0 1
BJ
CHEMBL614358
 IC50 6.19 6.19 640.0 1
HeLa S3
CHEMBL4296436
 IC50 5.02 5.02 9610.0 1
U2OS
CHEMBL615023
 IC50 5.0 5.0 9890.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.32 47620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 110.0 nM 6.96 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
HCT-116 IC50 = 130.0 nM 6.89 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
CCRF-CEM IC50 = 200.0 nM 6.7 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
HL-60 IC50 = 340.0 nM 6.47 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
K562 IC50 = 390.0 nM 6.41 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
HepG2 IC50 = 540.0 nM 6.27 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
BJ IC50 = 640.0 nM 6.19 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
HeLa S3 IC50 = 9610.0 nM 5.02 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
U2OS IC50 = 9890.0 nM 5.0 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
Unchecked IC50 = 47620.0 nM 4.32 Cytotoxicity against mrp-1/mdr-1 overexpressing human CEM-DNR-bulk cells assesse... 28221790

Literature References

PubMed DOI Target Context # Activities
28221790 10.1021/acs.jmedchem.6b01766 Adenosine kinase 17
28221790 10.1021/acs.jmedchem.6b01766 Unchecked 2
28221790 10.1021/acs.jmedchem.6b01766 HCT-116 2
28221790 10.1021/acs.jmedchem.6b01766 BJ 1
28221790 10.1021/acs.jmedchem.6b01766 MRC5 1
28221790 10.1021/acs.jmedchem.6b01766 K562 1
28221790 10.1021/acs.jmedchem.6b01766 U2OS 1
28221790 10.1021/acs.jmedchem.6b01766 HL-60 1
28221790 10.1021/acs.jmedchem.6b01766 HepG2 1
28221790 10.1021/acs.jmedchem.6b01766 HeLa S3 1
28221790 10.1021/acs.jmedchem.6b01766 CCRF-CEM 1
28221790 10.1021/acs.jmedchem.6b01766 A549 1

Data from ChEMBL 36 via Core Engine