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Compound Detail

CHEMBL234400

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Cc1cc(C)cc(Cn2c(=O)[nH]c3ccc(Cl)cc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234400
Phase Preclinical
Structure Type MOL
InChI Key OUYKEKWOQYEPTO-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

286.8
MW (Da)
3.65
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN2O
MW 286.76
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.16

Activity Summary

EC50 5 meas. best 7.5
IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.5 7.116 32.0 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.82 6.82 150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Antiviral activity against HIV1 assessed as reduction of virus-induced cytopathi... 17276064
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Antiviral activity against HIV1 3B in human MT4 cells assessed as virus-induced ... 18585918
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in CEM... 17276064
Human immunodeficiency virus 1 EC50 = 81.0 nM 7.09 Antiviral activity against HIV1 3B in CEM cells assessed as inhibition of virus-... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity a... 18585918
Human immunodeficiency virus 1 EC50 = 665.0 nM 6.18 Antiviral activity against HIV1 with reverse transcriptase E138K mutation in CEM... 17276064

Literature References

PubMed DOI Target Context # Activities
17276064 10.1016/j.bmcl.2007.01.025 Human immunodeficiency virus 1 7
17276064 10.1016/j.bmcl.2007.01.025 Human immunodeficiency virus type 1 reverse transcriptase 1
17276064 10.1016/j.bmcl.2007.01.025 MT4 1
17276064 10.1016/j.bmcl.2007.01.025 Unchecked 1
18585918 10.1016/j.bmc.2008.06.012 Human immunodeficiency virus type 1 reverse transcriptase 1
18585918 10.1016/j.bmc.2008.06.012 Human immunodeficiency virus 1 1
18585918 10.1016/j.bmc.2008.06.012 MT4 1
18585918 10.1016/j.bmc.2008.06.012 Unchecked 1

Data from ChEMBL 36 via Core Engine