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Compound Detail

CHEMBL3327159

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CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccc(OC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327159
Phase Preclinical
Structure Type MOL
InChI Key JSUAGZOAAZWZFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.4
MW (Da)
3.29
ALogP
8
HBA
5
HBD
175.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O7P2S
MW 514.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7100.0 nM 5.15 Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of DNA... 25144111

Literature References

PubMed DOI Target Context # Activities
25144111 10.1021/jm501010f Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine