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Compound Detail

CHEMBL148179

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Nc1ncnc2c1ncn2CCOCP(=O)(OCCSSCCO)OCCSSCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148179
Phase Preclinical
Structure Type MOL
InChI Key PWYDCDRMGVUTFV-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names

Molecular Properties

545.7
MW (Da)
2.36
ALogP
15
HBA
3
HBD
154.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H28N5O6PS4
MW 545.67
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.26

Activity Summary

EC50 6 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 5.7 5.7 2000.0 1
MT4
CHEMBL388
 EC50 5.16 5.16 6900.0 1
Vero
CHEMBL391
 EC50 4.65 4.605 22300.0 2
MRC5
CHEMBL614181
 EC50 4.58 4.535 26500.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -
T1/2 1.6 hr -
T1/2 24.0 hr -
T1/2 24.0 hr -
T1/2 24.0 hr -
T1/2 24.0 hr Homo sapiens
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 2000.0 nM 5.7 Compound was tested for antiviral activity against the CEM-SS cell lines infecte... 8960556
MT4 EC50 = 6900.0 nM 5.16 Compound was tested for antiviral activity against the MT-4 cell lines infected ... 8960556
Vero EC50 = 22300.0 nM 4.65 Compound was tested for antiviral activity against the Vero cells infected with ... 8960556
MRC5 EC50 = 26500.0 nM 4.58 Compound was tested for antiviral activity against the MRC-5 cells infected with... 8960556
Vero EC50 = 27400.0 nM 4.56 Compound was tested for antiviral activity against the Vero cells infected with ... 8960556
MRC5 EC50 = 32300.0 nM 4.49 Compound was tested for antiviral activity against the MRC-5 cells infected with... 8960556

Literature References

PubMed DOI Target Context # Activities
8960556 10.1021/jm960289o ADMET 4
8960556 10.1021/jm960289o Vero 3
8960556 10.1021/jm960289o MRC5 3
27405794 10.1021/acs.jmedchem.6b00428 No relevant target 3
8960556 10.1021/jm960289o MT4 2
8960556 10.1021/jm960289o CEM-SS 2
8960556 10.1021/jm960289o Homo sapiens 2
27405794 10.1021/acs.jmedchem.6b00428 ADMET 2
8960556 10.1021/jm960289o No relevant target 1

Data from ChEMBL 36 via Core Engine