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Compound Detail

CHEMBL4475877

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COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475877
Phase Preclinical
Structure Type MOL
InChI Key BNSNWCFNWYKJCG-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.20
ALogP
7
HBA
3
HBD
105.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O5
MW 355.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.45

Activity Summary

IC50 7 meas. best 6.51
EC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.51 5.975 310.0 4
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.92 5.92 1200.0 1
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 5.64 5.64 2300.0 2
Cytomegalovirus
CHEMBL613134
 EC50 5.1 5.1 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 310.0 nM 6.51 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 540.0 nM 6.27 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 integrase IC50 = 1200.0 nM 5.92 Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5... 26927866
Tripartite terminase subunit 3 IC50 = 2300.0 nM 5.64 Inhibition of human cytomegalovirus pUL89-C using dsDNA substrate preincubated f... 35377638
Tripartite terminase subunit 3 IC50 = 2300.0 nM 5.64 Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg... 37827528
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2400.0 nM 5.62 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3200.0 nM 5.5 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866
Cytomegalovirus EC50 = 7900.0 nM 5.1 Antiviral activity against human cytomegalovirus expressing ADCREGFP infected in... 35377638
Cytomegalovirus EC50 = 7900.0 nM 5.1 Antiviral activity against Human Cytomegalovirus 37827528

Literature References

PubMed DOI Target Context # Activities
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 reverse transcriptase 5
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 2
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 1
35377638 10.1021/acs.jmedchem.2c00203 Cytomegalovirus 1
35377638 10.1021/acs.jmedchem.2c00203 HFF 1
35377638 10.1021/acs.jmedchem.2c00203 ADMET 1
35377638 10.1021/acs.jmedchem.2c00203 Tripartite terminase subunit 3 1
37827528 10.1021/acs.jmedchem.3c01280 Tripartite terminase subunit 3 1
37827528 10.1021/acs.jmedchem.3c01280 Cytomegalovirus 1

Data from ChEMBL 36 via Core Engine