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Compound Detail

CHEMBL4586421

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COc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586421
Phase Preclinical
Structure Type MOL
InChI Key WUSZKBHMAGTNLD-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.20
ALogP
7
HBA
2
HBD
85.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O4
MW 339.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

IC50 5 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.12 5.6625 750.0 4
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.36 5.36 4400.0 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 = 750.0 nM 6.12 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
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 integrase IC50 = 4400.0 nM 5.36 Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5000.0 nM 5.3 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6600.0 nM 5.18 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 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

Data from ChEMBL 36 via Core Engine