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Compound Detail

CHEMBL72652

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Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72652
Phase Preclinical
Structure Type MOL
InChI Key LIBNIJRKGCRKDJ-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
5.62
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.56
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 C19H15BrN4S
MW 411.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.36

Activity Summary

IC50 14 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.24 6.9714 5.7 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.24 6.9714 5.7 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 5.7 nM 8.24 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.7 nM 8.24 Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assesse... 30223123
Human immunodeficiency virus 1 IC50 = 39.0 nM 7.41 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 39.0 nM 7.41 Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 44.0 nM 7.36 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 44.0 nM 7.36 Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 68.0 nM 7.17 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 68.0 nM 7.17 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 174.0 nM 6.76 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 174.0 nM 6.76 Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 354.0 nM 6.45 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 354.0 nM 6.45 Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in h... 30223123
Human immunodeficiency virus 1 IC50 = 3890.0 nM 5.41 Inhibitory activity against 100I strain and 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3890.0 nM 5.41 Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in h... 30223123

Literature References

PubMed DOI Target Context # Activities
11527705 10.1016/s0960-894x(01)00412-7 Human immunodeficiency virus 1 7
30223123 10.1016/j.ejmech.2018.09.013 Human immunodeficiency virus type 1 reverse transcriptase 7
17583387 10.1016/j.ejmech.2007.04.005 Unchecked 1
17583387 10.1016/j.ejmech.2007.04.005 No relevant target 1

Data from ChEMBL 36 via Core Engine