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Compound Detail

CHEMBL337029

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C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337029
Phase Preclinical
Structure Type MOL
InChI Key BXENDTPSKAICGV-LKBUQDJMSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.09
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H24O5
MW 404.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 2.15

Activity Summary

IC50 6 meas. best 7.42
EC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.42 7.0075 38.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.65 6.65 225.3 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.85 5.85 1400.0 1
MOLT-4
CHEMBL614177
 IC50 4.26 4.26 55000.0 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 = 38.0 nM 7.42 Inhibitory concentration against HIV-1 reverse transcriptase in scintillation pr... 7506311
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 38.0 nM 7.42 Inhibition of HIV1 reverse transcriptase 27484512
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 160.0 nM 6.8 Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to ... 7506311
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 225.3 nM 6.65 Inhibition of recombinant HIV-1 reverse transcriptase RNA-dependent DNA polymera... 30099253
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 410.0 nM 6.39 Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to ... 7506311
Human immunodeficiency virus 1 IC50 = 1400.0 nM 5.85 Anti-HIV activity against HIV-1 in Molt-4 cells using 7-day infective assay 7506311
MOLT-4 IC50 = 55000.0 nM 4.26 Tested for cytotoxicity in Molt-4 cells by XTT assay 7506311

Literature References

PubMed DOI Target Context # Activities
7506311 10.1021/jm00078a001 Human immunodeficiency virus type 1 reverse transcriptase 3
30099253 10.1016/j.ejmech.2018.07.067 Human immunodeficiency virus type 1 reverse transcriptase 2
7506311 10.1021/jm00078a001 Human immunodeficiency virus 1 1
7506311 10.1021/jm00078a001 MOLT-4 1
7506311 10.1021/jm00078a001 NON-PROTEIN TARGET 1
27484512 10.1016/j.ejmech.2016.07.056 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine