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Compound Detail

CHEMBL212723

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Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212723
Phase Preclinical
Structure Type MOL
InChI Key WAYCNXGAKFXIKA-UHFFFAOYSA-N
10
Targets
23
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
2.50
ALogP
3
HBA
2
HBD
62.5
PSA (Ų)
0.83
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 C13H13NO3
MW 231.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.83

Activity Summary

EC50 11 meas. best 5.98
IC50 9 meas. best 5.42
Ki 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.98 5.3333 1040.0 9
Lethal factor
CHEMBL4372
 Ki 5.82 5.495 1500.0 2
Lethal factor
CHEMBL4372
 IC50 5.42 5.395 3800.0 2
DnaC helicase
CHEMBL5643
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
Myc proto-oncogene protein
CHEMBL1250348
 IC50 5.37 5.37 4290.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 Ki 4.89 4.89 12800.0 1
Plasma kallikrein
CHEMBL2000
 IC50 4.52 4.52 30100.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.37 4.37 43000.0 1
Neutrophil elastase
CHEMBL248
 IC50 4.29 4.29 51500.0 1
Cathepsin B
CHEMBL4072
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1040.0 nM 5.98 Antiviral activity against HIV1 3B 26116177
Lethal factor Ki = 1500.0 nM 5.82 Binding affinity to Anthrax lethal factor 16913712
Human immunodeficiency virus 1 EC50 = 1690.0 nM 5.77 Antiviral activity against HIV1 RF 26116177
Human immunodeficiency virus 1 EC50 = 1860.0 nM 5.73 Antiviral activity against HIV1 SF2 26116177
Lethal factor IC50 = 3800.0 nM 5.42 Inhibition of Anthrax lethal factor activity by HPLC assay 16913712
Human immunodeficiency virus 1 EC50 = 3940.0 nM 5.41 Antiviral activity against HIV1 BCF02 assessed as inhibition of virus mediated c... 26116177
DnaC helicase IC50 = 4000.0 nM 5.4 Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand u... 19477652
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of Bacillus anthracis DNA helicase DnaB expressed in Escherichia coli... 19477652
Lethal factor IC50 = 4300.0 nM 5.37 Inhibition of Anthrax lethal factor activity by microplate assay 16913712
Myc proto-oncogene protein IC50 = 4290.0 nM 5.37 Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex fo... -
Human immunodeficiency virus 1 EC50 = 6740.0 nM 5.17 Antiviral activity against HIV1 3B assessed as inhibition of virus mediated cell... 26116177
Lethal factor Ki = 6700.0 nM 5.17 Binding affinity to Anthrax lethal factor-substrate complex 16913712
Human immunodeficiency virus 1 EC50 = 7040.0 nM 5.15 Antiviral activity against HIV1 93BR020 assessed as inhibition of virus mediated... 26116177
Human immunodeficiency virus 1 EC50 = 7460.0 nM 5.13 Antiviral activity against HIV1 93TH051 assessed as inhibition of virus mediated... 26116177
Human immunodeficiency virus 1 EC50 = 10590.0 nM 4.97 Antiviral activity against HIV1 92UG029 assessed as inhibition of virus mediated... 26116177
Dual specificity protein phosphatase 3 Ki = 12800.0 nM 4.89 Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichi... 19888758
Human immunodeficiency virus 1 EC50 = 20610.0 nM 4.69 Antiviral activity against HIV1 SF162 assessed as inhibition of virus mediated c... 26116177
Plasma kallikrein IC50 = 30100.0 nM 4.52 Inhibition of human plasma kallikrein 16913712
Matrix metalloproteinase-9 IC50 = 43000.0 nM 4.37 Inhibition of human MMP9 16913712
Neutrophil elastase IC50 = 51500.0 nM 4.29 Inhibition of human neutrophil elastase 16913712

Literature References

PubMed DOI Target Context # Activities
26116177 10.1016/j.bmc.2015.06.016 Human immunodeficiency virus 1 9
16913712 10.1021/jm0605132 Lethal factor 4
26116177 10.1016/j.bmc.2015.06.016 ADMET 3
19477652 10.1016/j.bmc.2009.05.014 Bacillus anthracis 2
16913712 10.1021/jm0605132 Matrix metalloproteinase-9 1
16913712 10.1021/jm0605132 Aminopeptidase N 1
16913712 10.1021/jm0605132 Chymotrypsinogen B 1
16913712 10.1021/jm0605132 Cathepsin B 1
16913712 10.1021/jm0605132 Neutrophil elastase 1
16913712 10.1021/jm0605132 Plasma kallikrein 1
19477652 10.1016/j.bmc.2009.05.014 HeLa 1
19477652 10.1016/j.bmc.2009.05.014 Staphylococcus aureus 1
19477652 10.1016/j.bmc.2009.05.014 DnaC helicase 1
19477652 10.1016/j.bmc.2009.05.014 Unchecked 1
19888758 10.1021/jm901016k Dual specificity protein phosphatase 3 1
26116177 10.1016/j.bmc.2015.06.016 MT2 1

Data from ChEMBL 36 via Core Engine