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Compound Detail

CHEMBL307950

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C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307950
Phase Preclinical
Structure Type MOL
InChI Key OFZPTYFLZZXCJA-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
5.40
ALogP
5
HBA
2
HBD
73.6
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5
MW 355.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 12 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.6 7.7083 2.5 6
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.6 7.7083 2.5 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.5 nM 8.6 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.5 nM 8.6 Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assesse... 30223123
Human immunodeficiency virus 1 IC50 = 5.8 nM 8.24 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.8 nM 8.24 Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 29.0 nM 7.54 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 29.0 nM 7.54 Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 35.0 nM 7.46 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 35.0 nM 7.46 Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 36.0 nM 7.44 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 36.0 nM 7.44 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 106.0 nM 6.97 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 106.0 nM 6.97 Inhibition of HIV1 reverse transcriptase K103N/Y188C 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
18457904 10.1016/j.ejmech.2008.03.021 Human immunodeficiency virus type 1 reverse transcriptase 4
18457904 10.1016/j.ejmech.2008.03.021 No relevant target 1

Data from ChEMBL 36 via Core Engine