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Compound Detail

CHEMBL4062283

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CSc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062283
Phase Preclinical
Structure Type MOL
InChI Key AFMQFXMKDAMXEC-AZUPYXJKSA-M
Parent Compound CHEMBL4117169
Active Moiety CHEMBL4117169
8
Targets
9
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 0.17

Activity Summary

IC50 9 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.72 6.72 190.0 1
HCT-116
CHEMBL394
 IC50 6.6 6.59 250.0 2
BJ
CHEMBL614358
 IC50 6.14 6.14 730.0 1
HL-60
CHEMBL383
 IC50 6.11 6.11 770.0 1
HepG2
CHEMBL395
 IC50 6.11 6.11 770.0 1
K562
CHEMBL385
 IC50 5.88 5.88 1320.0 1
HeLa S3
CHEMBL4296436
 IC50 5.66 5.66 2190.0 1
U2OS
CHEMBL615023
 IC50 5.59 5.59 2590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 190.0 nM 6.72 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
HCT-116 IC50 = 250.0 nM 6.6 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
HCT-116 IC50 = 260.0 nM 6.58 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
BJ IC50 = 730.0 nM 6.14 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
HL-60 IC50 = 770.0 nM 6.11 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
HepG2 IC50 = 770.0 nM 6.11 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
K562 IC50 = 1320.0 nM 5.88 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
HeLa S3 IC50 = 2190.0 nM 5.66 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
U2OS IC50 = 2590.0 nM 5.59 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 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