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Compound Detail

CHEMBL1650290

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C=C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650290
Phase Preclinical
Structure Type MOL
InChI Key UALHALHFFQFXIQ-SKDRFNHKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.2
MW (Da)
0.20
ALogP
10
HBA
5
HBD
223.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N2O13P3
MW 490.19
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.02

Activity Summary

Ki 8 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.62 6.7675 24.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase Ki = 24.0 nM 7.62 Inhibition of HIV1 Reverse transcriptase P119S/T165A mutant 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 54.0 nM 7.27 Inhibition of wild-type HIV1 Reverse transcriptase 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 80.0 nM 7.1 Inhibition of HIV1 Reverse transcriptase T165A mutant 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 110.0 nM 6.96 Inhibition of HIV1 Reverse transcriptase P119S mutant 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 210.0 nM 6.68 Inhibition of HIV1 Reverse transcriptase M184V mutant 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 640.0 nM 6.19 Inhibition of HIV1 Reverse transcriptase P119S/M184V mutant 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 660.0 nM 6.18 Inhibition of HIV1 Reverse transcriptase T165A/M184V mutant 19704131
Human immunodeficiency virus type 1 reverse transcriptase Ki = 730.0 nM 6.14 Inhibition of HIV1 Reverse transcriptase P119S/T165A/M184V mutant 19704131

Literature References

PubMed DOI Target Context # Activities
19704131 10.1128/aac.00686-09 Human immunodeficiency virus type 1 reverse transcriptase 16

Data from ChEMBL 36 via Core Engine