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Compound Detail

CHEMBL3409201

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O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409201
Phase Preclinical
Structure Type MOL
InChI Key PMVVPLDTDILEGK-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
5.25
ALogP
5
HBA
2
HBD
66.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16N4OS
MW 396.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.6 5.1375 2500.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2500.0 nM 5.6 Inhibition of HIV1 reverse transcriptase-associated DNA polymerase-independent R... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2500.0 nM 5.6 Inhibition of HIV-1 RNase H 36787657
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2700.0 nM 5.57 Inhibition of HIV1 reverse transcriptase Tyr181Cys mutant-associated DNA polymer... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3420.0 nM 5.47 Inhibition of HIV1 reverse transcriptase Lys103Asn mutant-associated DNA polymer... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15400.0 nM 4.81 Inhibition of HIV1 reverse transcriptase Tyr181Cys mutant-associated RNA-depende... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 18800.0 nM 4.73 Inhibition of HIV1 reverse transcriptase Lys103Asn mutant-associated RNA-depende... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 22000.0 nM 4.66 Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 22000.0 nM 4.66 Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent D... 36787657

Literature References

PubMed DOI Target Context # Activities
25728026 10.1016/j.ejmech.2015.02.032 Human immunodeficiency virus type 1 reverse transcriptase 9
36787657 10.1016/j.ejmech.2023.115196 Human immunodeficiency virus type 1 reverse transcriptase 2
25728026 10.1016/j.ejmech.2015.02.032 No relevant target 1

Data from ChEMBL 36 via Core Engine