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

CHEMBL45803

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
COC(=O)C(C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45803
Phase Preclinical
Structure Type MOL
InChI Key HZMWOBKENUFMCQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

623.2
MW (Da)
3.18
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.25
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 C20H22Br2N3O8P
MW 623.19
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.24

Activity Summary

EC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-TK(+)
CHEMBL614029
 EC50 7.6 7.6 25.0 1
CCRF-CEM
CHEMBL382
 EC50 7.4 7.33 40.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-TK(+) EC50 = 25.0 nM 7.6 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
CCRF-CEM EC50 = 40.0 nM 7.4 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 55.0 nM 7.26 Activity against HIV-2 in CEM cells (in vitro) 8648614

Literature References

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

Data from ChEMBL 36 via Core Engine