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Compound Detail

CHEMBL462018

TRICIRIBINE PHOSPHATE
🧪 Phase II
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🧪 Phase II
CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462018
Name TRICIRIBINE PHOSPHATE
Phase Phase II
Structure Type MOL
InChI Key URLYINUFLXOMHP-HTVVRFAVSA-N

Known Names

NSC-154020 NSC-280594 Phosphate salt of tricyclic nucleoside Triciribina Triciribine Triciribine phosphate Vqd-002
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
7
Known Names
3
Indications
1
Mechanisms

Molecular Properties

400.3
MW (Da)
-1.77
ALogP
11
HBA
5
HBD
188.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -ribine
USAN Year 1981

Extended Properties

Molecular Formula C13H17N6O7P
MW 400.29
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.62

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase AKT inhibitor INHIBITOR Serine/threonine-protein kinase AKT ✓ ✓

Indications

Leukemia Neoplasms Ovarian Neoplasms

Activity Summary

IC50 14 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus
CHEMBL613758
 IC50 8.0 8.0 10.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.7 7.7 20.0 1
Human immunodeficiency virus 2
CHEMBL380
 IC50 7.7 7.7 20.0 1
L1210
CHEMBL386
 IC50 7.6 7.6 25.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.4 7.4 40.0 2
HFF
CHEMBL614071
 IC50 6.1 5.41 800.0 4
KB
CHEMBL398
 IC50 5.0 5.0 10000.0 1
ADMET
CHEMBL612558
 IC50 5.0 4.8 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus IC50 = 10.0 nM 8.0 Antiviral activity against HIV by syncytial plaque assay 26116177
Human immunodeficiency virus 2 IC50 = 20.0 nM 7.7 Antiviral activity against HIV2 by XTT assay 26116177
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 Antiviral activity against HIV1 by XTT assay 26116177
L1210 IC50 = 25.0 nM 7.6 Tested in vitro for cytotoxicity against murine L1210 leukemic cells 10882371
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse t... 10882371
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells... 10882373
HFF IC50 = 800.0 nM 6.1 HCMV plaque assay was performed using HFF cells and effect was calculated as a p... 10882371
HFF IC50 = 800.0 nM 6.1 Antiviral activity against HCMV was determined by plaque reduction assay using H... 10882373
KB IC50 = 10000.0 nM 5.0 Inhibition of KB cell growth was assessed 10882371
ADMET IC50 = 10000.0 nM 5.0 Cytotoxicity measured as Inhibition of KB cell growth was assessed. 10882373
HFF IC50 = 19000.0 nM 4.72 Tested for visual cytotoxicity on uninfected HFF cells 10882371
HFF IC50 = 19000.0 nM 4.72 Visual cytotoxicity was scored on uninfected HFF cells 10882373
ADMET IC50 = 20000.0 nM 4.7 Antiviral activity was tested using an enzyme-linked immunosorbent assay (ELISA)... 10882371
ADMET IC50 = 20000.0 nM 4.7 Antiviral activity against HSV-1 was determined using BSC-1 cells by an enzyme-l... 10882373

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 4
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 2
10882373 10.1021/jm990236h HFF 2
10882373 10.1021/jm990236h ADMET 2
10882371 10.1021/jm990205m HFF 2
21755941 10.1021/jm200650j Adenosine deaminase-like protein 1
10882371 10.1021/jm990205m KB 1
29191878 10.1126/science.aan4368 Mitogen-activated protein kinase kinase kinase 20 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
26116177 10.1016/j.bmc.2015.06.016 Human immunodeficiency virus 1
26116177 10.1016/j.bmc.2015.06.016 Human immunodeficiency virus 1 1
26116177 10.1016/j.bmc.2015.06.016 Human immunodeficiency virus 2 1
10882371 10.1021/jm990205m Human immunodeficiency virus type 1 reverse transcriptase 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
10882371 10.1021/jm990205m L1210 1
10882373 10.1021/jm990236h CEM-SS 1
10882371 10.1021/jm990205m CEM-SS 1
10882373 10.1021/jm990236h Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine