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Compound Detail

CHEMBL388754

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CC(=O)OC(OC(C)=O)c1cc(C)c2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388754
Phase Preclinical
Structure Type MOL
InChI Key MORCKRWKMDOASL-LIRMPQSYSA-N
2
Targets
6
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

536.4
MW (Da)
2.47
ALogP
12
HBA
1
HBD
161.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N2O11P
MW 536.43
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.53

Activity Summary

EC50 6 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.3 6.3 500.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.16 5.68 700.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.3 hr -
T1/2 0.08 hr Homo sapiens
T1/2 1.5 hr -
T1/2 3.6 hr Homo sapiens
T1/2 2.3 hr -
T1/2 0.08 hr Homo sapiens
T1/2 1.5 hr -
T1/2 1.9 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against HIV1 in CEM/0 cells 17335187
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against HIV1 in human wild type CEM/0 cellss 18834186
Human immunodeficiency virus 2 EC50 = 700.0 nM 6.16 Antiviral activity against HIV2 ROD in CEM/0 cells 17335187
Human immunodeficiency virus 2 EC50 = 700.0 nM 6.16 Antiviral activity against HIV2 in human wild type CEM/0 cellss 18834186
Human immunodeficiency virus 2 EC50 = 6300.0 nM 5.2 Antiviral activity against HIV2 ROD in CEM/TK- cells 17335187
Human immunodeficiency virus 2 EC50 = 6300.0 nM 5.2 Antiviral activity against HIV2 in thymidine kinase deficient human CEM/TK- cell... 18834186

Literature References

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

Data from ChEMBL 36 via Core Engine