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Compound Detail

CHEMBL433480

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CC(=O)SCCOP(=O)(OCCSC(C)=O)O[C@H]1C[C@@H](n2cnc3c(N)ncnc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433480
Phase Preclinical
Structure Type MOL
InChI Key TWJGBZYFDJBIBS-KGLIPLIRSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
2.41
ALogP
14
HBA
1
HBD
157.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N5O7PS2
MW 505.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.26

Activity Summary

EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 6.92 6.92 120.0 1
C8166
CHEMBL614533
 EC50 6.43 6.43 370.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.3 hr -
T1/2 0.3 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 120.0 nM 6.92 Effective dose to achieve 50% protection of MT-4 cells from acutely infected HIV... 8642557
C8166 EC50 = 370.0 nM 6.43 Effective dose to achieve 50% protection of C8166 cells acutely infected with HI... 8642557

Literature References

PubMed DOI Target Context # Activities
8642557 10.1021/jm9507338 ADMET 2
8642557 10.1021/jm9507338 MT4 2
8642557 10.1021/jm9507338 Unchecked 2
8642557 10.1021/jm9507338 C8166 2

Data from ChEMBL 36 via Core Engine