Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL49588

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCc1ccc(OP(=O)(NC(C)C(=O)OC)OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49588
Phase Preclinical
Structure Type MOL
InChI Key SNRKPUYOWJQMEI-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
2.22
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N3O8P
MW 493.45
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.16

Activity Summary

EC50 5 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.24 7.22 57.0 2
CEM-TK(+)
CHEMBL614029
 EC50 7.22 7.22 60.0 1
CCRF-CEM
CHEMBL382
 EC50 7.16 6.98 70.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 57.0 nM 7.24 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CEM-TK(+) EC50 = 60.0 nM 7.22 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
MT4 EC50 = 63.0 nM 7.2 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 70.0 nM 7.16 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 160.0 nM 6.8 Activity against HIV-2 in CEM cells (in vitro) 8648614

Literature References

PubMed DOI Target Context # Activities
8648614 10.1021/jm950605j MT4 3
8648614 10.1021/jm950605j CCRF-CEM 3
8648614 10.1021/jm950605j CEM-TK(+) 1

Data from ChEMBL 36 via Core Engine