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Compound Detail

CHEMBL509558

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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(CCC(=O)N[C@@H](C)C(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509558
Phase Preclinical
Structure Type MOL
InChI Key SCDNINUACDFGKG-VWXIJETKSA-N
2
Targets
9
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

625.6
MW (Da)
3.21
ALogP
11
HBA
2
HBD
164.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N3O10P
MW 625.57
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness 0.09

Activity Summary

EC50 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.52 6.52 300.0 3
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.52 6.3067 300.0 6

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.4 hr -
T1/2 8.8 hr -
T1/2 4.5 hr -
t1/2 - - Homo sapiens
T1/2 0.5 hr Homo sapiens
T1/2 0.5 hr Homo sapiens
T1/2 1.3 hr Homo sapiens
T1/2 4.4 hr Homo sapiens
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV1 in human CEM cells 18826203
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV1 in human CEM cells 18826203
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV1 in human CEM cells 18826203
Human immunodeficiency virus 2 EC50 = 300.0 nM 6.52 Antiviral activity against HIV2 ROD in human CEM cells 18826203
Human immunodeficiency virus 2 EC50 = 300.0 nM 6.52 Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell... 18826203
Human immunodeficiency virus 2 EC50 = 400.0 nM 6.4 Antiviral activity against HIV2 ROD in human CEM cells 18826203
Human immunodeficiency virus 2 EC50 = 400.0 nM 6.4 Antiviral activity against HIV2 ROD in human CEM cells 18826203
Human immunodeficiency virus 2 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell... 18826203
Human immunodeficiency virus 2 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell... 18826203

Literature References

PubMed DOI Target Context # Activities
18826203 10.1021/jm800815b CCRF-CEM 6
18826203 10.1021/jm800815b Human immunodeficiency virus 2 6
18826203 10.1021/jm800815b No relevant target 3
18826203 10.1021/jm800815b Serum 3
18826203 10.1021/jm800815b Human immunodeficiency virus 1 3

Data from ChEMBL 36 via Core Engine