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Compound Detail

CHEMBL146139

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CC(C)C(=O)SCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCSC(=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146139
Phase Preclinical
Structure Type MOL
InChI Key AKENKVHDBPHFLJ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
3.44
ALogP
13
HBA
1
HBD
148.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N5O6PS2
MW 533.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.45

Activity Summary

EC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 7.05 7.05 90.0 1
MT4
CHEMBL388
 EC50 6.29 6.29 510.0 1
Vero
CHEMBL391
 EC50 5.94 5.905 1140.0 2
MRC5
CHEMBL614181
 EC50 5.92 5.845 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr -
T1/2 8.3 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 90.0 nM 7.05 Compound was tested for antiviral activity against the CEM-SS cell lines infecte... 8960556
MT4 EC50 = 510.0 nM 6.29 Compound was tested for antiviral activity against the MT-4 cell lines infected ... 8960556
Vero EC50 = 1140.0 nM 5.94 Compound was tested for antiviral activity against the Vero cells infected with ... 8960556
MRC5 EC50 = 1200.0 nM 5.92 Compound was tested for antiviral activity against the MRC-5 cells infected with... 8960556
Vero EC50 = 1350.0 nM 5.87 Compound was tested for antiviral activity against the Vero cells infected with ... 8960556
MRC5 EC50 = 1690.0 nM 5.77 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
8960556 10.1021/jm960289o MT4 2
8960556 10.1021/jm960289o CEM-SS 2
8960556 10.1021/jm960289o Homo sapiens 2
8960556 10.1021/jm960289o No relevant target 1

Data from ChEMBL 36 via Core Engine