Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL405828

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1cc(-n2cccc2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405828
Phase Preclinical
Structure Type MOL
InChI Key HPAOLHCBQKYITR-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

221.6
MW (Da)
2.83
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.85
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 C11H8ClNO2
MW 221.64
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.83

Activity Summary

EC50 12 meas. best 5.66
IC50 2 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.66 4.9391 2210.0 11
Unchecked
CHEMBL612545
 IC50 4.23 4.23 58700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2210.0 nM 5.66 Antiviral activity against HIV1 3B 26116177
Human immunodeficiency virus 1 EC50 = 2390.0 nM 5.62 Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... 19053778
Human immunodeficiency virus 1 EC50 = 2400.0 nM 5.62 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 22014749
Human immunodeficiency virus 1 EC50 = 3580.0 nM 5.45 Antiviral activity against HIV1 RF 26116177
Human immunodeficiency virus 1 EC50 = 4750.0 nM 5.32 Antiviral activity against HIV1 SF2 26116177
Human immunodeficiency virus 1 EC50 = 10080.0 nM 5.0 Antiviral activity against HIV1 93BR020 assessed as inhibition of virus mediated... 26116177
Human immunodeficiency virus 1 EC50 = 29030.0 nM 4.54 Antiviral activity against HIV1 92UG029 assessed as inhibition of virus mediated... 26116177
Human immunodeficiency virus 1 EC50 = 29920.0 nM 4.52 Antiviral activity against HIV1 3B assessed as inhibition of virus mediated cell... 26116177
Human immunodeficiency virus 1 EC50 = 46400.0 nM 4.33 Antiviral activity against HIV1 BCF02 assessed as inhibition of virus mediated c... 26116177
Human immunodeficiency virus 1 EC50 = 57300.0 nM 4.24 Antiviral activity against HIV1 93TH051 assessed as inhibition of virus mediated... 26116177
Unchecked IC50 = 58740.0 nM 4.23 Inhibition of HIV1 3B gp41 six-helix bundle formation after 30 mins by native-po... 19053778
Unchecked IC50 = 58700.0 nM 4.23 Inhibition of HIV1 gp41 assessed as gp41-six-helix bundle formation after 30 min... 22014749
Human immunodeficiency virus 1 EC50 = 93060.0 nM 4.03 Antiviral activity against HIV1 SF162 assessed as inhibition of virus mediated c... 26116177

Literature References

PubMed DOI Target Context # Activities
26116177 10.1016/j.bmc.2015.06.016 Human immunodeficiency virus 1 9
26116177 10.1016/j.bmc.2015.06.016 ADMET 3
19053778 10.1021/jm800869t Unchecked 2
22014749 10.1016/j.bmc.2011.09.047 Unchecked 2
18226912 10.1016/j.bmc.2007.12.034 Unchecked 1
19053778 10.1021/jm800869t Human immunodeficiency virus 1 1
19053778 10.1021/jm800869t MT2 1
22014749 10.1016/j.bmc.2011.09.047 Human immunodeficiency virus 1 1
22014749 10.1016/j.bmc.2011.09.047 MT2 1
26116177 10.1016/j.bmc.2015.06.016 MT2 1

Data from ChEMBL 36 via Core Engine