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Compound Detail

CHEMBL4280869

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COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280869
Phase Preclinical
Structure Type MOL
InChI Key PAYHGQLCBWRTFD-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.19
ALogP
6
HBA
3
HBD
96.3
PSA (Ų)
0.64
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 C17H15N3O4
MW 325.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.82 6.4467 150.0 6
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 5.92 5.92 1200.0 1
Gag-Pol polyprotein
CHEMBL3638360
 IC50 5.14 5.14 7300.0 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 = 150.0 nM 6.82 Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'... 30031976
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 200.0 nM 6.7 Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Tripartite terminase subunit 3 IC50 = 1200.0 nM 5.92 Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg... 37827528
Gag-Pol polyprotein IC50 = 7300.0 nM 5.14 Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide... 30031976
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7300.0 nM 5.14 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866

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 3
30031976 10.1016/j.ejmech.2018.07.039 Unchecked 2
30031976 10.1016/j.ejmech.2018.07.039 Human immunodeficiency virus type 1 reverse transcriptase 1
30031976 10.1016/j.ejmech.2018.07.039 Gag-Pol polyprotein 1
30031976 10.1016/j.ejmech.2018.07.039 Human immunodeficiency virus type 1 integrase 1
30031976 10.1016/j.ejmech.2018.07.039 Human immunodeficiency virus 1 1
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 1
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus 1 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