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Compound Detail

CHEMBL582355

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CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582355
Phase Preclinical
Structure Type MOL
InChI Key IYLLULUTZPKQBW-UHFFFAOYSA-N
Parent Compound CHEMBL94007
Active Moiety CHEMBL94007
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.95
ALogP
4
HBA
2
HBD
74.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O4
MW 343.38
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20000.0 nM 4.7 Inhibition of HIV-1 reverse transcriptase using Poly(rA).p(dT) (12 to 18) as sub... 22695131

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20485428 10.1038/nature09099 Raji 1
30826511 10.1016/j.ejmech.2019.02.055 Bacillus spizizenii 1
30826511 10.1016/j.ejmech.2019.02.055 Escherichia coli 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
22695131 10.1016/j.bmcl.2012.05.041 Human immunodeficiency virus type 1 reverse transcriptase 1
20485428 10.1038/nature09099 BJ 1
20485428 10.1038/nature09099 Leishmania major 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 HepG2 1
20485428 10.1038/nature09099 Trypanosoma brucei 1
20485428 10.1038/nature09099 Toxoplasma gondii 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine