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

CHEMBL1790803

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)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1790803
Phase Preclinical
Structure Type MOL
InChI Key CZBHANBNVRCPMC-CJWHCCQASA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

587.3
MW (Da)
2.93
ALogP
10
HBA
2
HBD
186.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24BrN6O8P
MW 587.32
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.26

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.4 6.5433 4.0 3
CCRF-CEM
CHEMBL382
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 4.0 nM 8.4 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688
CCRF-CEM IC50 = 40.0 nM 7.4 Compound was tested for anti-HIV activity in TK-deficient CEM cells by inhibitio... 9873688
ADMET IC50 = 1500.0 nM 5.82 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688
ADMET IC50 = 3900.0 nM 5.41 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688

Literature References

PubMed DOI Target Context # Activities
9873688 10.1016/s0960-894x(98)00547-2 ADMET 5
9873688 10.1016/s0960-894x(98)00547-2 CCRF-CEM 3

Data from ChEMBL 36 via Core Engine