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Compound Detail

CHEMBL320833

STAMPIDINE
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COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320833
Name STAMPIDINE
Phase Preclinical
Structure Type MOL
InChI Key VPABMVYNSQRPBD-RNOBUQKWSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

544.3
MW (Da)
2.42
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.28
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 C20H23BrN3O8P
MW 544.30
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.17

Activity Summary

IC50 7 meas. best 8.52
EC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.52 8.52 3.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.05 8.05 9.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 7.8 7.775 16.0 2
ADMET
CHEMBL612558
 IC50 7.7 7.3 20.0 4
CCRF-CEM
CHEMBL382
 IC50 7.4 7.31 40.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Antiviral activity against HIV1 19112024
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Concentration required to protect CEM/0 cells against the cytopathicity of HIV-1... 10514282
Human immunodeficiency virus EC50 = 16.0 nM 7.8 Concentration required to protect CEM/0 cells against the cytopathicity of HIV-2... 10514282
Human immunodeficiency virus EC50 = 18.0 nM 7.75 Concentration required to protect CEM/TK cells against the cytopathicity of HIV-... 10514282
ADMET IC50 = 20.0 nM 7.7 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688
ADMET IC50 = 20.0 nM 7.7 Compound was tested for anti-HIV activity in normal peripheral blood mononuclear... 9873688
ADMET IC50 = 40.0 nM 7.4 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 p24 produ... 9873688
CCRF-CEM IC50 = 60.0 nM 7.22 Compound was tested for anti-HIV activity in TK-deficient CEM cells by inhibitio... 9873688
ADMET IC50 = 400.0 nM 6.4 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
10514282 10.1021/jm9807104 Human immunodeficiency virus 1 2
10514282 10.1021/jm9807104 Human immunodeficiency virus 2
10514282 10.1021/jm9807104 No relevant target 1
10514282 10.1021/jm9807104 CCRF-CEM 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine