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Compound Detail

CHEMBL420843

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Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)(O)O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420843
Phase Preclinical
Structure Type MOL
InChI Key BCRLPQARMLGSRS-RQJHMYQMSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

313.2
MW (Da)
-0.03
ALogP
8
HBA
3
HBD
145.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N5O5P
MW 313.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.50

Activity Summary

IC50 5 meas. best 6.22
EC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.22 6.22 600.0 2
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.82 5.82 1500.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.68 5.68 2100.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 5.68 5.68 2100.0 1
MT4
CHEMBL388
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 Inhibition of wild type HIV reverse transcriptase 18029175
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition of wild type HIV 3B reverse transcriptase in MT2 cells 18164198
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition on HIV1 reverse transcriptase p66/p51 19179082
Human immunodeficiency virus 1 IC50 = 1500.0 nM 5.82 Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti... 20833550
Human immunodeficiency virus EC50 = 2100.0 nM 5.68 Antiviral activity against wild type HIV 18029175
Human immunodeficiency virus 1 EC50 = 2100.0 nM 5.68 Antiviral activity against wild type HIV1 3B in MT2 cells 18164198
Human immunodeficiency virus 1 EC50 = 2100.0 nM 5.68 Antiviral activity against HIV1 3a infected human MT2 cells assessed as inhibiti... 19179082
MT4 IC50 = 4300.0 nM 5.37 Compound was evaluated for its ability to Inhibit HIV replication in MT-4 cells -

Literature References

PubMed DOI Target Context # Activities
18029175 10.1016/j.bmcl.2007.10.038 Human immunodeficiency virus 4
18164198 10.1016/j.bmcl.2007.11.125 Human immunodeficiency virus 3
19179082 10.1016/j.bmc.2008.12.028 Human immunodeficiency virus 1 3
- 10.1016/S0960-894X(01)80206-7 MT4 2
18029175 10.1016/j.bmcl.2007.10.038 MT2 1
18029175 10.1016/j.bmcl.2007.10.038 Unchecked 1
18164198 10.1016/j.bmcl.2007.11.125 Human immunodeficiency virus 1 1
18164198 10.1016/j.bmcl.2007.11.125 Human immunodeficiency virus type 1 reverse transcriptase 1
18164198 10.1016/j.bmcl.2007.11.125 MT2 1
19179082 10.1016/j.bmc.2008.12.028 Human immunodeficiency virus type 1 reverse transcriptase 1
19179082 10.1016/j.bmc.2008.12.028 MT2 1
20833550 10.1016/j.bmc.2010.08.037 Human immunodeficiency virus 1 1
20833550 10.1016/j.bmc.2010.08.037 MT4 1

Data from ChEMBL 36 via Core Engine