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Compound Detail

CHEMBL146894

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

Basic Information

ChEMBL ID CHEMBL146894
Phase Preclinical
Structure Type MOL
InChI Key CBYAXTVXLNVCIC-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

561.7
MW (Da)
4.22
ALogP
13
HBA
1
HBD
148.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N5O6PS2
MW 561.67
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.50

Activity Summary

EC50 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 7.52 7.52 30.0 1
MT4
CHEMBL388
 EC50 6.19 6.19 650.0 1
MRC5
CHEMBL614181
 EC50 6.01 5.925 970.0 2
Vero
CHEMBL391
 EC50 5.97 5.96 1070.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr -
T1/2 3.4 hr -
T1/2 0.08333 hr Homo sapiens
T1/2 4.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 30.0 nM 7.52 Compound was tested for antiviral activity against the CEM-SS cell lines infecte... 8960556
MT4 EC50 = 650.0 nM 6.19 Compound was tested for antiviral activity against the MT-4 cell lines infected ... 8960556
MRC5 EC50 = 970.0 nM 6.01 Compound was tested for antiviral activity against the MRC-5 cells infected with... 8960556
Vero EC50 = 1070.0 nM 5.97 Compound was tested for antiviral activity against the Vero cells infected with ... 8960556
Vero EC50 = 1120.0 nM 5.95 Compound was tested for antiviral activity against the Vero cells infected with ... 8960556
MRC5 EC50 = 1430.0 nM 5.84 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
18237108 10.1021/jm701260b ADMET 1
18237108 10.1021/jm701260b Serum 1

Data from ChEMBL 36 via Core Engine