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Compound Detail

CHEMBL222056

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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(C=O)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222056
Phase Preclinical
Structure Type MOL
InChI Key LSFBCBMXEQIMMD-LWOKBORYSA-N
3
Targets
10
Activities
1
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
3.14
ALogP
9
HBA
1
HBD
125.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N2O8P
MW 476.42
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.42

Activity Summary

EC50 10 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.41 6.39 390.0 3
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.22 5.4367 600.0 6
ADMET
CHEMBL612558
 EC50 4.48 4.48 33000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.95 hr -
T1/2 1.0 hr -
T1/2 1.5 hr -
T1/2 1.1 hr -
t1/2 - - Homo sapiens
T1/2 1.0 hr -
T1/2 1.5 hr -
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against HIV1 in human wild type CEM/0 cellss 18834186
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against HIV1 replication in human wild type CEM/0 cells asses... 19053827
Human immunodeficiency virus 1 EC50 = 450.0 nM 6.35 Antiviral activity against HIV1 in CEM/0 cells 17335187
Human immunodeficiency virus 2 EC50 = 600.0 nM 6.22 Antiviral activity against HIV2 ROD in CEM/0 cells 17335187
Human immunodeficiency virus 2 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV2 in human wild type CEM/0 cellss 18834186
Human immunodeficiency virus 2 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV2 replication in human wild type CEM/0 cells asses... 19053827
Human immunodeficiency virus 2 EC50 = 15000.0 nM 4.82 Antiviral activity against HIV2 in thymidine kinase deficient human CEM/TK- cell... 18834186
Human immunodeficiency virus 2 EC50 = 15000.0 nM 4.82 Antiviral activity against HIV2 replication in human thymidine kinase deficient ... 19053827
Human immunodeficiency virus 2 EC50 = 17500.0 nM 4.76 Antiviral activity against HIV2 ROD in CEM/TK- cells 17335187
ADMET EC50 = 33000.0 nM 4.48 Cytotoxicity against human wild type CEM/0 cells 19053827

Literature References

PubMed DOI Target Context # Activities
18834186 10.1021/jm800853p No relevant target 3
19053827 10.1021/jm801197f No relevant target 3
17335187 10.1021/jm0613267 Human immunodeficiency virus 2 2
18834186 10.1021/jm800853p Human immunodeficiency virus 2 2
19053827 10.1021/jm801197f Human immunodeficiency virus 2 2
17335187 10.1021/jm0613267 Serum 1
17335187 10.1021/jm0613267 No relevant target 1
17335187 10.1021/jm0613267 CCRF-CEM 1
17335187 10.1021/jm0613267 ADMET 1
17335187 10.1021/jm0613267 Human immunodeficiency virus 1 1
18834186 10.1021/jm800853p Human immunodeficiency virus 1 1
18834186 10.1021/jm800853p ADMET 1
18834186 10.1021/jm800853p CCRF-CEM 1
19053827 10.1021/jm801197f Human immunodeficiency virus 1 1
19053827 10.1021/jm801197f ADMET 1

Data from ChEMBL 36 via Core Engine