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Compound Detail

CHEMBL99758

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CC(C)(Cn1cnc2c(O)nc(N)nc21)OCP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99758
Phase Preclinical
Structure Type MOL
InChI Key XAXHZYGYDUUQAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
0.04
ALogP
8
HBA
4
HBD
156.6
PSA (Ų)
0.56
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 C10H16N5O5P
MW 317.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.36

Activity Summary

EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 2600.0 nM 5.58 In vitro anti -HIV activity tested against CEM cells infected with HIV by XTT as... 1323678

Literature References

PubMed DOI Target Context # Activities
1323678 10.1021/jm00094a005 CCRF-CEM 2
1323678 10.1021/jm00094a005 MRC5 1
1323678 10.1021/jm00094a005 Vero 1
1323678 10.1021/jm00094a005 WI-38 1
1323678 10.1021/jm00094a005 ADMET 1

Data from ChEMBL 36 via Core Engine