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Compound Detail

CHEMBL676

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NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL676
Phase Preclinical
Structure Type MOL
InChI Key CEYUIFJWVHOCPP-UHFFFAOYSA-L
Parent Compound CHEMBL834
Active Moiety CHEMBL834
1
Targets
3
Activities
1
Assay Types
16
PK Parameters
5
Publications
0
Known Names

Molecular Properties

235.1
MW (Da)
-1.66
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C3H9NNa2O7P2
MW 279.03
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.59

Activity Summary

EC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.66 5.2533 2210.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 136.0 mL/min Homo sapiens
CL 88.0 mL/min Homo sapiens
CL 103.0 mL/min Homo sapiens
CL 101.0 mL/min Homo sapiens
CL_renal 58.0 mL/min Homo sapiens
CL_renal 42.0 mL/min Homo sapiens
CL_renal 44.0 mL/min Homo sapiens
CL_renal 52.0 mL/min Homo sapiens
Cmax 3105.46 nM Homo sapiens
Cmax 6125.83 nM Homo sapiens
Cmax 11103.08 nM Homo sapiens
Cmax 5870.59 nM Homo sapiens
Excretion 43.9 % Homo sapiens
Excretion 47.4 % Homo sapiens
Excretion 47.5 % Homo sapiens
Excretion 45.3 % Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2210.0 nM 5.66 Mean effective concentration of compound was determined in stimulating Vgamma9 /... 12657258
Unchecked EC50 = 8000.0 nM 5.1 Effective concentration range of compound was determined in stimulating Vgamma9 ... 12657258
Unchecked EC50 = 10000.0 nM 5.0 Effective concentration range of compound was determined in stimulating Vgamma9 ... 12657258

Literature References

PubMed DOI Target Context # Activities
12657258 10.1016/s0960-894x(03)00138-0 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26301557 10.1016/j.ejmech.2015.08.019 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine