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Compound Detail

CHEMBL4440667

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Cn1c(Nc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440667
Phase Preclinical
Structure Type MOL
InChI Key LSCQADWRWOEQGM-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
2.07
ALogP
7
HBA
2
HBD
100.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4O3
MW 334.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 6.13
EC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 6.13 6.13 740.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.05 5.72 900.0 4
Cytomegalovirus
CHEMBL613134
 EC50 5.21 5.21 6200.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tripartite terminase subunit 3 IC50 = 740.0 nM 6.13 Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg... 37827528
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3300.0 nM 5.48 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3700.0 nM 5.43 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Cytomegalovirus EC50 = 6200.0 nM 5.21 Antiviral activity against Human Cytomegalovirus 37827528
Human immunodeficiency virus type 1 integrase IC50 = 30000.0 nM 4.52 Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5... 26927866

Literature References

PubMed DOI Target Context # Activities
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 reverse transcriptase 6
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 2
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 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